(2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile

C17H19N3O3S — CID 94195797

IUPAC(2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile
SMILESN#C[C@@H](C(=O)CCS(=O)(=O)C1CCCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H19N3O3S/c18-11-13(17-19-14-7-3-4-8-15(14)20-17)16(21)9-10-24(22,23)12-5-1-2-6-12/h3-4,7-8,12-13H,1-2,5-6,9-10H2,(H,19,20)/t13-/m0/s1
InChIKeyRVEFCLMZTOMXPS-ZDUSSCGKSA-N
MW345.42 g/mol
LogP2.49
Rot. Bonds6

About (2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile

(2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile (PubChem CID 94195797) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile
PubChem CID94195797
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile
SMILESN#C[C@@H](C(=O)CCS(=O)(=O)C1CCCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H19N3O3S/c18-11-13(17-19-14-7-3-4-8-15(14)20-17)16(21)9-10-24(22,23)12-5-1-2-6-12/h3-4,7-8,12-13H,1-2,5-6,9-10H2,(H,19,20)/t13-/m0/s1
InChIKeyRVEFCLMZTOMXPS-ZDUSSCGKSA-N
XLogP2.49
TPSA103.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
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(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
(2S)-5-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(1H-benzimidazol-2-yl)-3-oxopentanenitrile
CID 7072115
(2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile
CID 97083871
(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile
CID 40633292
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
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2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
(2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile
CID 98785892
2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile
CID 4829491
2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile?
The IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile (CID 94195797) is (2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile.
What is the SMILES notation for (2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile?
The canonical SMILES for (2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile is N#C[C@@H](C(=O)CCS(=O)(=O)C1CCCC1)c1nc2ccccc2[nH]1.
What is the InChIKey of (2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile?
The InChIKey is RVEFCLMZTOMXPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O3S/c18-11-13(17-19-14-7-3-4-8-15(14)20-17)16(21)9-10-24(22,23)12-5-1-2-6-12/h3-4,7-8,12-13H,1-2,5-6,9-10H2,(H,19,20)/t13-/m0/s1.
What are the key properties of (2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile?
(2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile has a molecular weight of 345.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile is sourced from PubChem (CID 94195797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).