6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole

C26H33FN4O2S — CID 162735842

IUPAC6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
SMILESCn1c(-c2ccc(S(C)(=O)=O)cc2)nc2ccc(C3CCN(C4CCCNCC4)CC3)c(F)c21
InChIInChI=1S/C26H33FN4O2S/c1-30-25-23(29-26(30)19-5-7-21(8-6-19)34(2,32)33)10-9-22(24(25)27)18-12-16-31(17-13-18)20-4-3-14-28-15-11-20/h5-10,18,20,28H,3-4,11-17H2,1-2H3
InChIKeyOSTZJTYXZPLECQ-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.10
Rot. Bonds4

About 6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole

6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole (PubChem CID 162735842) has the molecular formula C26H33FN4O2S and a molecular weight of 484.64 g/mol. Its IUPAC name is 6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole.

Molecular Properties

Compound Name6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
PubChem CID162735842
Molecular FormulaC26H33FN4O2S
Molecular Weight484.64 g/mol
Exact Mass484.23
IUPAC Name6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
SMILESCn1c(-c2ccc(S(C)(=O)=O)cc2)nc2ccc(C3CCN(C4CCCNCC4)CC3)c(F)c21
InChIInChI=1S/C26H33FN4O2S/c1-30-25-23(29-26(30)19-5-7-21(8-6-19)34(2,32)33)10-9-22(24(25)27)18-12-16-31(17-13-18)20-4-3-14-28-15-11-20/h5-10,18,20,28H,3-4,11-17H2,1-2H3
InChIKeyOSTZJTYXZPLECQ-UHFFFAOYSA-N
XLogP4.10
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole 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

1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole
CID 162736164
5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735898
1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole
CID 162736076
5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 166980676
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole
CID 162736205
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-1-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridine
CID 169154438
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
CID 162736187
5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735902
1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole
CID 162736115
3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol
CID 169061313
1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole
CID 171566175
1-[7-fluoro-1-methyl-6-(1-piperidin-4-ylpiperidin-4-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 177160699

Frequently Asked Questions

What is the IUPAC name of 6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole?
The IUPAC name of 6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole (CID 162735842) is 6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole.
What is the SMILES notation for 6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole?
The canonical SMILES for 6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole is Cn1c(-c2ccc(S(C)(=O)=O)cc2)nc2ccc(C3CCN(C4CCCNCC4)CC3)c(F)c21.
What is the InChIKey of 6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole?
The InChIKey is OSTZJTYXZPLECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2S/c1-30-25-23(29-26(30)19-5-7-21(8-6-19)34(2,32)33)10-9-22(24(25)27)18-12-16-31(17-13-18)20-4-3-14-28-15-11-20/h5-10,18,20,28H,3-4,11-17H2,1-2H3.
What are the key properties of 6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole?
6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole has a molecular weight of 484.64 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole is sourced from PubChem (CID 162735842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).