6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole

C32H46N4OS — CID 166980763

IUPAC6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole
SMILESCCC1CC(N2CCC(c3cc(C)c4nc(-c5ccc(S(C)=O)cc5)n(C)c4c3)CC2)CC(C)N1C(C)C
InChIInChI=1S/C32H46N4OS/c1-8-27-20-28(18-23(5)36(27)21(2)3)35-15-13-24(14-16-35)26-17-22(4)31-30(19-26)34(6)32(33-31)25-9-11-29(12-10-25)38(7)37/h9-12,17,19,21,23-24,27-28H,8,13-16,18,20H2,1-7H3
InChIKeyJYYUIJSFZLHYJD-UHFFFAOYSA-N
MW534.81 g/mol
LogP6.51
Rot. Bonds6

About 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole

6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole (PubChem CID 166980763) has the molecular formula C32H46N4OS and a molecular weight of 534.81 g/mol. Its IUPAC name is 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole.

Molecular Properties

Compound Name6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole
PubChem CID166980763
Molecular FormulaC32H46N4OS
Molecular Weight534.81 g/mol
Exact Mass534.34
IUPAC Name6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole
SMILESCCC1CC(N2CCC(c3cc(C)c4nc(-c5ccc(S(C)=O)cc5)n(C)c4c3)CC2)CC(C)N1C(C)C
InChIInChI=1S/C32H46N4OS/c1-8-27-20-28(18-23(5)36(27)21(2)3)35-15-13-24(14-16-35)26-17-22(4)31-30(19-26)34(6)32(33-31)25-9-11-29(12-10-25)38(7)37/h9-12,17,19,21,23-24,27-28H,8,13-16,18,20H2,1-7H3
InChIKeyJYYUIJSFZLHYJD-UHFFFAOYSA-N
XLogP6.51
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.81
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole
CID 166980597
6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine
CID 166980546
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole
CID 162735930
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid)
CID 174059218
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-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole
CID 162735807
5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 166980676
5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735902
6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole
CID 175694919
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
CID 162736187

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole?
The IUPAC name of 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole (CID 166980763) is 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole.
What is the SMILES notation for 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole?
The canonical SMILES for 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole is CCC1CC(N2CCC(c3cc(C)c4nc(-c5ccc(S(C)=O)cc5)n(C)c4c3)CC2)CC(C)N1C(C)C.
What is the InChIKey of 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole?
The InChIKey is JYYUIJSFZLHYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4OS/c1-8-27-20-28(18-23(5)36(27)21(2)3)35-15-13-24(14-16-35)26-17-22(4)31-30(19-26)34(6)32(33-31)25-9-11-29(12-10-25)38(7)37/h9-12,17,19,21,23-24,27-28H,8,13-16,18,20H2,1-7H3.
What are the key properties of 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole?
6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole has a molecular weight of 534.81 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole is sourced from PubChem (CID 166980763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).