1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone

C21H22FN3O3S — CID 110222967

IUPAC1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCCC(n3cnc4cc(F)ccc43)C2)cc1
InChIInChI=1S/C21H22FN3O3S/c1-29(27,28)18-7-4-15(5-8-18)11-21(26)24-10-2-3-17(13-24)25-14-23-19-12-16(22)6-9-20(19)25/h4-9,12,14,17H,2-3,10-11,13H2,1H3
InChIKeyHYCAOYXNQDBNSI-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.99
Rot. Bonds4

About 1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone

1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 110222967) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
PubChem CID110222967
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCCC(n3cnc4cc(F)ccc43)C2)cc1
InChIInChI=1S/C21H22FN3O3S/c1-29(27,28)18-7-4-15(5-8-18)11-21(26)24-10-2-3-17(13-24)25-14-23-19-12-16(22)6-9-20(19)25/h4-9,12,14,17H,2-3,10-11,13H2,1H3
InChIKeyHYCAOYXNQDBNSI-UHFFFAOYSA-N
XLogP2.99
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide
CID 52940645
N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfinylbenzamide
CID 52946704
1-[4-[[2-Tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 25094611
2-(1-benzylsulfonylimidazo[1,5-a]pyridin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 54579585
(2-(ethylthio)-1H-benzo[d]imidazol-1-yl)(4-(piperidin-1-ylsulfonyl)phenyl)methanone
CID 1539700
N-(4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 3998130
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 4878503
1-[[1-(3-Methylbutyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one
CID 44269721
N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide
CID 52944082
N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide
CID 52944264
N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide
CID 52947926
N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfinylbenzamide
CID 52947927

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone (CID 110222967) is 1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(CC(=O)N2CCCC(n3cnc4cc(F)ccc43)C2)cc1.
What is the InChIKey of 1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is HYCAOYXNQDBNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-29(27,28)18-7-4-15(5-8-18)11-21(26)24-10-2-3-17(13-24)25-14-23-19-12-16(22)6-9-20(19)25/h4-9,12,14,17H,2-3,10-11,13H2,1H3.
What are the key properties of 1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 415.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 110222967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).