1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole

C31H42N4O2S — CID 162736115

IUPAC1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole
SMILESCc1cc(C2CCN(C3CC4CCC(C3)N4C(C)C)CC2)cc2c1nc(-c1ccc(S(C)(=O)=O)cc1)n2C
InChIInChI=1S/C31H42N4O2S/c1-20(2)35-25-8-9-26(35)19-27(18-25)34-14-12-22(13-15-34)24-16-21(3)30-29(17-24)33(4)31(32-30)23-6-10-28(11-7-23)38(5,36)37/h6-7,10-11,16-17,20,22,25-27H,8-9,12-15,18-19H2,1-5H3
InChIKeyQNZMNAHBWBJPJG-UHFFFAOYSA-N
MW534.77 g/mol
LogP5.54
Rot. Bonds5

About 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole

1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole (PubChem CID 162736115) has the molecular formula C31H42N4O2S and a molecular weight of 534.77 g/mol. Its IUPAC name is 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole.

Molecular Properties

Compound Name1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole
PubChem CID162736115
Molecular FormulaC31H42N4O2S
Molecular Weight534.77 g/mol
Exact Mass534.30
IUPAC Name1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole
SMILESCc1cc(C2CCN(C3CC4CCC(C3)N4C(C)C)CC2)cc2c1nc(-c1ccc(S(C)(=O)=O)cc1)n2C
InChIInChI=1S/C31H42N4O2S/c1-20(2)35-25-8-9-26(35)19-27(18-25)34-14-12-22(13-15-34)24-16-21(3)30-29(17-24)33(4)31(32-30)23-6-10-28(11-7-23)38(5,36)37/h6-7,10-11,16-17,20,22,25-27H,8-9,12-15,18-19H2,1-5H3
InChIKeyQNZMNAHBWBJPJG-UHFFFAOYSA-N
XLogP5.54
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.77
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole
CID 162736205
3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol
CID 169061313
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole
CID 162735930
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
CID 162736187
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-1-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridine
CID 169154438
6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole
CID 166980763
1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole
CID 162736076
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
6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735871
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid)
CID 174059218
5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735898
8-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 162735686

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole?
The IUPAC name of 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) is 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole.
What is the SMILES notation for 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole?
The canonical SMILES for 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole is Cc1cc(C2CCN(C3CC4CCC(C3)N4C(C)C)CC2)cc2c1nc(-c1ccc(S(C)(=O)=O)cc1)n2C.
What is the InChIKey of 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole?
The InChIKey is QNZMNAHBWBJPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2S/c1-20(2)35-25-8-9-26(35)19-27(18-25)34-14-12-22(13-15-34)24-16-21(3)30-29(17-24)33(4)31(32-30)23-6-10-28(11-7-23)38(5,36)37/h6-7,10-11,16-17,20,22,25-27H,8-9,12-15,18-19H2,1-5H3.
What are the key properties of 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole?
1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole has a molecular weight of 534.77 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole is sourced from PubChem (CID 162736115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).