2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide

C19H18N4OS — CID 9260769

IUPAC2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide
SMILESC[C@H](SCC(=O)Nc1ccc(CC#N)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H18N4OS/c1-13(19-22-16-4-2-3-5-17(16)23-19)25-12-18(24)21-15-8-6-14(7-9-15)10-11-20/h2-9,13H,10,12H2,1H3,(H,21,24)(H,22,23)/t13-/m0/s1
InChIKeySJONQKZEDXSADY-ZDUSSCGKSA-N
MW350.45 g/mol
LogP4.06
Rot. Bonds6

About 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide

2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide (PubChem CID 9260769) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide
PubChem CID9260769
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide
SMILESC[C@H](SCC(=O)Nc1ccc(CC#N)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H18N4OS/c1-13(19-22-16-4-2-3-5-17(16)23-19)25-12-18(24)21-15-8-6-14(7-9-15)10-11-20/h2-9,13H,10,12H2,1H3,(H,21,24)(H,22,23)/t13-/m0/s1
InChIKeySJONQKZEDXSADY-ZDUSSCGKSA-N
XLogP4.06
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 84830739
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(3-bromophenyl)acetamide
CID 8713855
2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 8780620
N-(4-ethylphenyl)-2-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylacetamide
CID 135797656
N-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide
CID 78861186
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)phenyl]acetamide
CID 112832969
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 8714374
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 86907323
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439314
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-ethylacetamide
CID 78815916
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-chloro-2-methylphenyl)acetamide
CID 8780199

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide?
The IUPAC name of 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide (CID 9260769) is 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide?
The canonical SMILES for 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide is C[C@H](SCC(=O)Nc1ccc(CC#N)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide?
The InChIKey is SJONQKZEDXSADY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-13(19-22-16-4-2-3-5-17(16)23-19)25-12-18(24)21-15-8-6-14(7-9-15)10-11-20/h2-9,13H,10,12H2,1H3,(H,21,24)(H,22,23)/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide?
2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide has a molecular weight of 350.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide is sourced from PubChem (CID 9260769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).