N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide

C17H16FN3OS — CID 167876967

IUPACN-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
SMILESCSCc1cc(F)ccc1CNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H16FN3OS/c1-23-9-13-6-14(18)4-2-12(13)8-19-17(22)11-3-5-15-16(7-11)21-10-20-15/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,21)
InChIKeyNFCXWEWISZOFNP-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.49
Rot. Bonds5

About N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide

N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 167876967) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
PubChem CID167876967
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC NameN-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
SMILESCSCc1cc(F)ccc1CNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H16FN3OS/c1-23-9-13-6-14(18)4-2-12(13)8-19-17(22)11-3-5-15-16(7-11)21-10-20-15/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,21)
InChIKeyNFCXWEWISZOFNP-UHFFFAOYSA-N
XLogP3.49
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
CID 62949714
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110793668
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 71972398
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 75434360
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 115991489
N-[(4-hydroxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110473116
N-(5-fluoro-2-methylphenyl)-3H-benzimidazole-5-carboxamide
CID 43397751
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110794525
N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 108542186
N-[(5-methylthiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 47288761
N-(2-amino-2-oxoethyl)-3H-benzimidazole-5-carboxamide
CID 43400555

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide (CID 167876967) is N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide is CSCc1cc(F)ccc1CNC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is NFCXWEWISZOFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-23-9-13-6-14(18)4-2-12(13)8-19-17(22)11-3-5-15-16(7-11)21-10-20-15/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,21).
What are the key properties of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide?
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 167876967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).