(2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide

C17H17N3OS — CID 39047094

IUPAC(2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide
SMILESCSc1ccc(NC(=O)[C@H](C)n2cnc3ccccc32)cc1
InChIInChI=1S/C17H17N3OS/c1-12(20-11-18-15-5-3-4-6-16(15)20)17(21)19-13-7-9-14(22-2)10-8-13/h3-12H,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyFCSQMXILMWGYKK-LBPRGKRZSA-N
MW311.41 g/mol
LogP3.96
Rot. Bonds4

About (2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide

(2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide (PubChem CID 39047094) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is (2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide
PubChem CID39047094
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name(2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide
SMILESCSc1ccc(NC(=O)[C@H](C)n2cnc3ccccc32)cc1
InChIInChI=1S/C17H17N3OS/c1-12(20-11-18-15-5-3-4-6-16(15)20)17(21)19-13-7-9-14(22-2)10-8-13/h3-12H,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyFCSQMXILMWGYKK-LBPRGKRZSA-N
XLogP3.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 39059697
(2S)-2-(benzimidazol-1-yl)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]propanamide
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(2R)-2-(benzimidazol-1-yl)-N-(1,3-benzodioxol-5-yl)propanamide
CID 39036581
2-(benzimidazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
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2-(benzimidazol-1-yl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]propanamide
CID 42959453
(2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide
CID 39041110
3-[2-(benzimidazol-1-yl)propanoylamino]-N,N-diethylbenzamide
CID 42893030
N-benzhydryl-2-(benzimidazol-1-yl)propanamide
CID 112781098
(2S)-2-(benzimidazol-1-yl)-N-(4-oxo-1H-pyridin-3-yl)propanamide
CID 94151702
2-(benzimidazol-1-yl)-N-(5-ethyl-1H-pyrazol-3-yl)propanamide
CID 48507866
N-[2-[2-(benzimidazol-1-yl)propanoylamino]ethyl]benzamide
CID 42959454
(2S)-N-(4-bromophenyl)-2-(4-oxoquinazolin-3-yl)propanamide
CID 1323660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide?
The IUPAC name of (2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide (CID 39047094) is (2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide?
The canonical SMILES for (2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide is CSc1ccc(NC(=O)[C@H](C)n2cnc3ccccc32)cc1.
What is the InChIKey of (2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide?
The InChIKey is FCSQMXILMWGYKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-12(20-11-18-15-5-3-4-6-16(15)20)17(21)19-13-7-9-14(22-2)10-8-13/h3-12H,1-2H3,(H,19,21)/t12-/m0/s1.
What are the key properties of (2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide?
(2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide has a molecular weight of 311.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzimidazol-1-yl)-N-(4-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 39047094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).