1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine

C26H22FN3O2S2 — CID 44524849

IUPAC1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine
SMILESCS(=O)(=O)c1ccc(CNCc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)s3)cc2)cc1
InChIInChI=1S/C26H22FN3O2S2/c1-34(31,32)21-9-4-18(5-10-21)16-28-15-17-2-6-19(7-3-17)24-12-13-25(33-24)26-29-22-11-8-20(27)14-23(22)30-26/h2-14,28H,15-16H2,1H3,(H,29,30)
InChIKeyMHHFFEWKDTXUIP-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.79
Rot. Bonds7

About 1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine

1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine (PubChem CID 44524849) has the molecular formula C26H22FN3O2S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is 1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine
PubChem CID44524849
Molecular FormulaC26H22FN3O2S2
Molecular Weight491.61 g/mol
Exact Mass491.11
IUPAC Name1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine
SMILESCS(=O)(=O)c1ccc(CNCc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)s3)cc2)cc1
InChIInChI=1S/C26H22FN3O2S2/c1-34(31,32)21-9-4-18(5-10-21)16-28-15-17-2-6-19(7-3-17)24-12-13-25(33-24)26-29-22-11-8-20(27)14-23(22)30-26/h2-14,28H,15-16H2,1H3,(H,29,30)
InChIKeyMHHFFEWKDTXUIP-UHFFFAOYSA-N
XLogP5.79
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524852
6-methyl-2-(4-methylsulfonylphenyl)-1H-benzimidazole
CID 60979057
3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline
CID 44524923
4-[2-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
CID 44526500
2-(2-bromo-4-fluorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62069158
6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine
CID 82564341
1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine
CID 44525147
2-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 54094069
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525172
3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 44526352
N-[(2-bromo-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 61068734
6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole
CID 135797908

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine?
The IUPAC name of 1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine (CID 44524849) is 1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine.
What is the SMILES notation for 1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine?
The canonical SMILES for 1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine is CS(=O)(=O)c1ccc(CNCc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)s3)cc2)cc1.
What is the InChIKey of 1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine?
The InChIKey is MHHFFEWKDTXUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S2/c1-34(31,32)21-9-4-18(5-10-21)16-28-15-17-2-6-19(7-3-17)24-12-13-25(33-24)26-29-22-11-8-20(27)14-23(22)30-26/h2-14,28H,15-16H2,1H3,(H,29,30).
What are the key properties of 1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine?
1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine has a molecular weight of 491.61 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine is sourced from PubChem (CID 44524849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).