N-{1-[(2,4-Dichlorophenoxy)acetyl]piperidin-4-Yl}-4-Sulfanylbutanamide
PubChem CID
71815954
Structure
Molecular Formula
Synonyms
- K-Ras(G12C) inhibitor 6
- 2060530-16-5
- MDK30165
- N-(1-(2-(2,4-dichlorophenoxy)acetyl)piperidin-4-yl)-4-mercaptobutanamide
- JPV55C3PN4
Molecular Weight
405.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2013-11-18
- Modify:2025-02-01
See also: K-Ras(G12C) inhibitor 6 (annotation moved to).
Chemical Structure Depiction
N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C17H22Cl2N2O3S/c18-12-3-4-15(14(19)10-12)24-11-17(23)21-7-5-13(6-8-21)20-16(22)2-1-9-25/h3-4,10,13,25H,1-2,5-9,11H2,(H,20,22)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
ZPXCEHMKUTXHRZ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1CN(CCC1NC(=O)CCCS)C(=O)COC2=C(C=C(C=C2)Cl)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H22Cl2N2O3S
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- K-Ras(G12C) inhibitor 6
- 2060530-16-5
- MDK30165
- N-(1-(2-(2,4-dichlorophenoxy)acetyl)piperidin-4-yl)-4-mercaptobutanamide
- JPV55C3PN4
- N-[1-[2-(2,4-Dichlorophenoxy)acetyl]-4-piperidinyl]-4-mercapto-butanamide
- MDK-30165
- N-{1-[(2,4-Dichlorophenoxy)acetyl]piperidin-4-Yl}-4-Sulfanylbutanamide
- N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide
- Butanamide, N-[1-[2-(2,4-dichlorophenoxy)acetyl]-4-piperidinyl]-4-mercapto-
- N-(1-(2-(2,4-Dichlorophenoxy)acetyl)-4-piperidinyl)-4-mercaptobutanamide
- N-[1-[2-(2,4-Dichlorophenoxy)acetyl]-4-piperidinyl]-4-mercaptobutanamide
- Butanamide, N-(1-(2-(2,4-dichlorophenoxy)acetyl)-4-piperidinyl)-4-mercapto-
- UNII-JPV55C3PN4
- CHEMBL4303198
- SCHEMBL15337738
- DTXSID701143036
- HMS3653I14
- BCP30805
- EX-A6825
- s7333
- AKOS032945138
- CCG-268706
- DA-64785
- TS-08868
- HY-107841
- CS-0030721
- SW222246-1
- BRD-K26305185-001-01-3
- BRD-K26305185-001-02-1
- MDK30165; MDK-30165; MDK 30165
- Q27452607
- 20G
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
405.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
404.0728191 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
404.0728191 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
59.6 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
448
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
K-Ras(G12C) inhibitor 6 (annotation moved to)
Protein Structures Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ZPXCEHMKUTXHRZ-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Butanamide, N-[1-[2-(2,4-dichlorophenoxy)acetyl]-4-piperidinyl]-4-mercapto-https://commonchemistry.cas.org/detail?cas_rn=2060530-16-5
- ChemIDplusk-Ras(g12C) inhibitor 6https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=2060530165ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxButanamide, N-[1-[2-(2,4-dichlorophenoxy)acetyl]-4-piperidinyl]-4-mercapto-https://comptox.epa.gov/dashboard/DTXSID701143036CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingK-RAS(G12C) INHIBITOR 6https://gsrs.ncats.nih.gov/ginas/app/beta/substances/JPV55C3PN4
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- WikidataN-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamidehttps://www.wikidata.org/wiki/Q27452607
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 394102964https://pubchem.ncbi.nlm.nih.gov/substance/394102964
CONTENTS