N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide

C21H22N4OS — CID 25343817

IUPACN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
SMILESCC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C21H22N4OS/c1-15(2)21(3,14-22)24-19(26)13-27-20-23-17-11-7-8-12-18(17)25(20)16-9-5-4-6-10-16/h4-12,15H,13H2,1-3H3,(H,24,26)/t21-/m0/s1
InChIKeyVEBSZMUQMRHBLY-NRFANRHFSA-N
MW378.50 g/mol
LogP4.17
Rot. Bonds6

About N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 25343817) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID25343817
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
SMILESCC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C21H22N4OS/c1-15(2)21(3,14-22)24-19(26)13-27-20-23-17-11-7-8-12-18(17)25(20)16-9-5-4-6-10-16/h4-12,15H,13H2,1-3H3,(H,24,26)/t21-/m0/s1
InChIKeyVEBSZMUQMRHBLY-NRFANRHFSA-N
XLogP4.17
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7043316
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40569122
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide
CID 40511109
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2118898
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 2624633
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2617596
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7875967
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7988466
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2080836
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2103784
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2103783
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3620346

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide (CID 25343817) is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide is CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is VEBSZMUQMRHBLY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-15(2)21(3,14-22)24-19(26)13-27-20-23-17-11-7-8-12-18(17)25(20)16-9-5-4-6-10-16/h4-12,15H,13H2,1-3H3,(H,24,26)/t21-/m0/s1.
What are the key properties of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide?
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 378.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 25343817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).