(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide

C21H28N4OS — CID 98491895

IUPAC(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
SMILESC[C@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@H](C)Sc1nc2ccccc2n1CCC#N
InChIInChI=1S/C21H28N4OS/c1-14-8-6-10-17(15(14)2)23-20(26)16(3)27-21-24-18-9-4-5-11-19(18)25(21)13-7-12-22/h4-5,9,11,14-17H,6-8,10,13H2,1-3H3,(H,23,26)/t14-,15-,16-,17+/m0/s1
InChIKeyKDHPHUQYGIQPGP-LUKYLMHMSA-N
MW384.55 g/mol
LogP4.37
Rot. Bonds6

About (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide

(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide (PubChem CID 98491895) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
PubChem CID98491895
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
SMILESC[C@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@H](C)Sc1nc2ccccc2n1CCC#N
InChIInChI=1S/C21H28N4OS/c1-14-8-6-10-17(15(14)2)23-20(26)16(3)27-21-24-18-9-4-5-11-19(18)25(21)13-7-12-22/h4-5,9,11,14-17H,6-8,10,13H2,1-3H3,(H,23,26)/t14-,15-,16-,17+/m0/s1
InChIKeyKDHPHUQYGIQPGP-LUKYLMHMSA-N
XLogP4.37
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide with MolForge

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Related Compounds

(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 11939624
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 11939625
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 11941033
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 11926045
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 11926043
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 11925648
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 25340406
(2R)-N-cyclopropyl-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7246705
(2S)-N-cyclopropyl-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 7246577
(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 25356296
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11939252
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 11918299

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide?
The IUPAC name of (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide (CID 98491895) is (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide?
The canonical SMILES for (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide is C[C@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@H](C)Sc1nc2ccccc2n1CCC#N.
What is the InChIKey of (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide?
The InChIKey is KDHPHUQYGIQPGP-LUKYLMHMSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-14-8-6-10-17(15(14)2)23-20(26)16(3)27-21-24-18-9-4-5-11-19(18)25(21)13-7-12-22/h4-5,9,11,14-17H,6-8,10,13H2,1-3H3,(H,23,26)/t14-,15-,16-,17+/m0/s1.
What are the key properties of (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide?
(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide has a molecular weight of 384.55 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide is sourced from PubChem (CID 98491895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).