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Acetamide,N,N-bis(isopropyl)-2-[[1-[2-(4-methyl-piperidin-1-YL)-2-oxoethyl]-1H-benzo[D]imidazol-2-YL]thio]-

PubChem CID
3224730
Structure
Acetamide,N,N-bis(isopropyl)-2-[[1-[2-(4-methyl-piperidin-1-YL)-2-oxoethyl]-1H-benzo[D]imidazol-2-YL]thio]-_small.png
Acetamide,N,N-bis(isopropyl)-2-[[1-[2-(4-methyl-piperidin-1-YL)-2-oxoethyl]-1H-benzo[D]imidazol-2-YL]thio]-_3D_Structure.png
Molecular Formula
Synonyms
  • 606110-13-8
  • ACETAMIDE,N,N-BIS(ISOPROPYL)-2-[[1-[2-(4-METHYL-PIPERIDIN-1-YL)-2-OXOETHYL]-1H-BENZO[D]IMIDAZOL-2-YL]THIO]-
  • AKOS000685719
  • SR-01000343082
  • SR-01000343082-1
Molecular Weight
430.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-10
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Acetamide,N,N-bis(isopropyl)-2-[[1-[2-(4-methyl-piperidin-1-YL)-2-oxoethyl]-1H-benzo[D]imidazol-2-YL]thio]-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C23H34N4O2S/c1-16(2)27(17(3)4)22(29)15-30-23-24-19-8-6-7-9-20(19)26(23)14-21(28)25-12-10-18(5)11-13-25/h6-9,16-18H,10-15H2,1-5H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

LRPMQFMQJGLXCI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1CCN(CC1)C(=O)CN2C3=CC=CC=C3N=C2SCC(=O)N(C(C)C)C(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C23H34N4O2S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
430.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
430.24024751 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
430.24024751 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
83.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
584
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Information Sources

CONTENTS