1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole

C29H40N4O2S — CID 162736076

IUPAC1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole
SMILESCc1cc2nc(-c3ccc(S(C)(=O)=O)cc3)n(C)c2cc1C1CCN(C2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C29H40N4O2S/c1-20(2)32-16-12-24(13-17-32)33-14-10-22(11-15-33)26-19-28-27(18-21(26)3)30-29(31(28)4)23-6-8-25(9-7-23)36(5,34)35/h6-9,18-20,22,24H,10-17H2,1-5H3
InChIKeyNWUULCMTMAHDHQ-UHFFFAOYSA-N
MW508.73 g/mol
LogP5.00
Rot. Bonds5

About 1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole

1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole (PubChem CID 162736076) has the molecular formula C29H40N4O2S and a molecular weight of 508.73 g/mol. Its IUPAC name is 1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole.

Molecular Properties

Compound Name1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole
PubChem CID162736076
Molecular FormulaC29H40N4O2S
Molecular Weight508.73 g/mol
Exact Mass508.29
IUPAC Name1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole
SMILESCc1cc2nc(-c3ccc(S(C)(=O)=O)cc3)n(C)c2cc1C1CCN(C2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C29H40N4O2S/c1-20(2)32-16-12-24(13-17-32)33-14-10-22(11-15-33)26-19-28-27(18-21(26)3)30-29(31(28)4)23-6-8-25(9-7-23)36(5,34)35/h6-9,18-20,22,24H,10-17H2,1-5H3
InChIKeyNWUULCMTMAHDHQ-UHFFFAOYSA-N
XLogP5.00
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.73
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735898
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole
CID 162736205
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
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
1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole
CID 162736164
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
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-1-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridine
CID 169154438
5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735902
5-fluoro-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]imidazo[1,2-a]pyridine
CID 162735551
6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735842
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
CID 162736187
3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol
CID 169061313

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole?
The IUPAC name of 1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole (CID 162736076) is 1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole.
What is the SMILES notation for 1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole?
The canonical SMILES for 1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole is Cc1cc2nc(-c3ccc(S(C)(=O)=O)cc3)n(C)c2cc1C1CCN(C2CCN(C(C)C)CC2)CC1.
What is the InChIKey of 1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole?
The InChIKey is NWUULCMTMAHDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2S/c1-20(2)32-16-12-24(13-17-32)33-14-10-22(11-15-33)26-19-28-27(18-21(26)3)30-29(31(28)4)23-6-8-25(9-7-23)36(5,34)35/h6-9,18-20,22,24H,10-17H2,1-5H3.
What are the key properties of 1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole?
1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole has a molecular weight of 508.73 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole is sourced from PubChem (CID 162736076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).