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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).