N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide

C21H26N4OS — CID 40511109

IUPACN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)CSc1nc2c(n1-c1ccccc1)CCCC2
InChIInChI=1S/C21H26N4OS/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/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,24,26)/t21-/m1/s1
InChIKeyORUBIOYKLBIVBS-OAQYLSRUSA-N
MW382.53 g/mol
LogP3.90
Rot. Bonds6

About N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 40511109) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide
PubChem CID40511109
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)CSc1nc2c(n1-c1ccccc1)CCCC2
InChIInChI=1S/C21H26N4OS/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/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,24,26)/t21-/m1/s1
InChIKeyORUBIOYKLBIVBS-OAQYLSRUSA-N
XLogP3.90
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 25343817
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-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2103783
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-(2-cyano-3-methylbutan-2-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3620346
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7988466
N-(3,5-dimethoxyphenyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide
CID 36765566
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-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2602157
N-(2-cyano-3-methylbutan-2-yl)-2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4817776
(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile
CID 40718152

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide (CID 40511109) is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide is CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2c(n1-c1ccccc1)CCCC2.
What is the InChIKey of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is ORUBIOYKLBIVBS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26N4OS/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/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,24,26)/t21-/m1/s1.
What are the key properties of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide?
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 382.53 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 40511109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).