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1-{4-[(7-Hydroxy-isothiazolo[4,3-d]pyrimidine-3-carbonyl)-amino]-phenyl}-piperidine-3-carboxylic acid ethyl ester

PubChem CID
135438271
Structure
1-{4-[(7-Hydroxy-isothiazolo[4,3-d]pyrimidine-3-carbonyl)-amino]-phenyl}-piperidine-3-carboxylic acid ethyl ester_small.png
1-{4-[(7-Hydroxy-isothiazolo[4,3-d]pyrimidine-3-carbonyl)-amino]-phenyl}-piperidine-3-carboxylic acid ethyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • SMR000000708
  • 1-{4-[(7-Hydroxy-isothiazolo[4,3-d]pyrimidine-3-carbonyl)-amino]-phenyl}-piperidine-3-carboxylic acid ethyl ester
  • MLS000075707
  • MLS002539175
  • CHEMBL1366970
Molecular Weight
427.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-01-15
  • Modify:
    2025-01-25
Description
1-[4-[[oxo-(7-oxo-4H-isothiazolo[4,3-d]pyrimidin-3-yl)methyl]amino]phenyl]-3-piperidinecarboxylic acid ethyl ester is an aromatic amide.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-{4-[(7-Hydroxy-isothiazolo[4,3-d]pyrimidine-3-carbonyl)-amino]-phenyl}-piperidine-3-carboxylic acid ethyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 1-[4-[(7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidine-3-carbonyl)amino]phenyl]piperidine-3-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C20H21N5O4S/c1-2-29-20(28)12-4-3-9-25(10-12)14-7-5-13(6-8-14)23-19(27)17-15-16(24-30-17)18(26)22-11-21-15/h5-8,11-12H,2-4,9-10H2,1H3,(H,23,27)(H,21,22,26)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

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

2.1.4 SMILES

CCOC(=O)C1CCCN(C1)C2=CC=C(C=C2)NC(=O)C3=C4C(=NS3)C(=O)NC=N4
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H21N5O4S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 ChEMBL ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
427.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
427.13142534 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
427.13142534 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
141 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
697
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
1
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 2021.05.07)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEBI Ontology

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEBI
    1-[4-[[oxo-(7-oxo-4H-isothiazolo[4,3-d]pyrimidin-3-yl)methyl]amino]phenyl]-3-piperidinecarboxylic acid ethyl ester
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107561
  2. ChEMBL
    LICENSE
    Access 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.html
  3. Wikidata
    1-[4-[[oxo-(7-oxo-4H-isothiazolo[4,3-d]pyrimidin-3-yl)methyl]amino]phenyl]-3-piperidinecarboxylic acid ethyl ester
    https://www.wikidata.org/wiki/Q27185886
  4. PubChem
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS