2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

C22H22N4O2S — CID 51942006

IUPAC2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CS[C@@H](C)C(=O)[C@@H](C#N)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C22H22N4O2S/c1-14-8-10-16(11-9-14)24-20(27)13-29-15(2)21(28)17(12-23)22-25-18-6-4-5-7-19(18)26(22)3/h4-11,15,17H,13H2,1-3H3,(H,24,27)/t15-,17+/m0/s1
InChIKeyYAFSKZJCZOFORJ-DOTOQJQBSA-N
MW406.51 g/mol
LogP3.82
Rot. Bonds7

About 2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 51942006) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID51942006
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CS[C@@H](C)C(=O)[C@@H](C#N)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C22H22N4O2S/c1-14-8-10-16(11-9-14)24-20(27)13-29-15(2)21(28)17(12-23)22-25-18-6-4-5-7-19(18)26(22)3/h4-11,15,17H,13H2,1-3H3,(H,24,27)/t15-,17+/m0/s1
InChIKeyYAFSKZJCZOFORJ-DOTOQJQBSA-N
XLogP3.82
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 7953638
N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751102
(2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9260795
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide
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5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
CID 87011599
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55493163
4-chloro-N-[1-[1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17029611
N-phenyl-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 17028613
(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile
CID 132969255
(2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 8762275
2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 96537329

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 51942006) is 2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CS[C@@H](C)C(=O)[C@@H](C#N)c2nc3ccccc3n2C)cc1.
What is the InChIKey of 2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is YAFSKZJCZOFORJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14-8-10-16(11-9-14)24-20(27)13-29-15(2)21(28)17(12-23)22-25-18-6-4-5-7-19(18)26(22)3/h4-11,15,17H,13H2,1-3H3,(H,24,27)/t15-,17+/m0/s1.
What are the key properties of 2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 406.51 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 51942006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).