N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide

C17H17N3OS — CID 110794525

IUPACN-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C17H17N3OS/c1-2-22-14-6-3-12(4-7-14)10-18-17(21)13-5-8-15-16(9-13)20-11-19-15/h3-9,11H,2,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyIOJUYLGPSZCVTM-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.60
Rot. Bonds5

About N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide

N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 110794525) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide
PubChem CID110794525
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC NameN-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C17H17N3OS/c1-2-22-14-6-3-12(4-7-14)10-18-17(21)13-5-8-15-16(9-13)20-11-19-15/h3-9,11H,2,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyIOJUYLGPSZCVTM-UHFFFAOYSA-N
XLogP3.60
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-hydroxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110473116
N-[(3-chlorophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 2548252
N-[(1-methylpyrazol-4-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 47364492
N-[(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 110666044
N-[(3-acetamido-4-methoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110794398
[4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931266
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
N-[(5-methylthiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 47288761
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3H-benzimidazole-5-carboxamide
CID 17424349
N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
CID 62949714
N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide
CID 63731791
N-(2-amino-2-oxoethyl)-3H-benzimidazole-5-carboxamide
CID 43400555

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide (CID 110794525) is N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide is CCSc1ccc(CNC(=O)c2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is IOJUYLGPSZCVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-22-14-6-3-12(4-7-14)10-18-17(21)13-5-8-15-16(9-13)20-11-19-15/h3-9,11H,2,10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide?
N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110794525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).