N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide

C17H17N3O2S — CID 71980141

IUPACN-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide
SMILESCS(=O)CC(NC(=O)c1ccc2nc[nH]c2c1)c1ccccc1
InChIInChI=1S/C17H17N3O2S/c1-23(22)10-16(12-5-3-2-4-6-12)20-17(21)13-7-8-14-15(9-13)19-11-18-14/h2-9,11,16H,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyGWNGCYFXZGKASZ-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.41
Rot. Bonds5

About N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide

N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 71980141) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide
PubChem CID71980141
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC NameN-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide
SMILESCS(=O)CC(NC(=O)c1ccc2nc[nH]c2c1)c1ccccc1
InChIInChI=1S/C17H17N3O2S/c1-23(22)10-16(12-5-3-2-4-6-12)20-17(21)13-7-8-14-15(9-13)19-11-18-14/h2-9,11,16H,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyGWNGCYFXZGKASZ-UHFFFAOYSA-N
XLogP2.41
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-phenylpropan-2-yl)-3H-benzimidazole-5-carboxamide
CID 63012845
N-[(S)-phenyl(thiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 27885939
3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide
CID 95972136
2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid
CID 24700991
N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide
CID 93185873
2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
CID 24703750
4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide
CID 96522392
N-(6-methylheptan-2-yl)-3H-benzimidazole-5-carboxamide
CID 47105831
N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 42905894
benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate
CID 91411515
N-(1-hydroxy-4-methylpentan-3-yl)-3H-benzimidazole-5-carboxamide
CID 103852402
1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
CID 90354958

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide (CID 71980141) is N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide is CS(=O)CC(NC(=O)c1ccc2nc[nH]c2c1)c1ccccc1.
What is the InChIKey of N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is GWNGCYFXZGKASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-23(22)10-16(12-5-3-2-4-6-12)20-17(21)13-7-8-14-15(9-13)19-11-18-14/h2-9,11,16H,10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide?
N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 327.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 71980141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).