1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine

C30H36N4O2S — CID 162736183

IUPAC1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine
SMILESCCN(C)C1CCN(c2ccc(-c3cc(C)c4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)cc2)CC1
InChIInChI=1S/C30H36N4O2S/c1-6-32(3)25-15-17-34(18-16-25)26-11-7-22(8-12-26)24-19-21(2)29-28(20-24)33(4)30(31-29)23-9-13-27(14-10-23)37(5,35)36/h7-14,19-20,25H,6,15-18H2,1-5H3
InChIKeyDUTIECSRCVABJQ-UHFFFAOYSA-N
MW516.71 g/mol
LogP5.54
Rot. Bonds6

About 1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine

1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine (PubChem CID 162736183) has the molecular formula C30H36N4O2S and a molecular weight of 516.71 g/mol. Its IUPAC name is 1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine
PubChem CID162736183
Molecular FormulaC30H36N4O2S
Molecular Weight516.71 g/mol
Exact Mass516.26
IUPAC Name1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine
SMILESCCN(C)C1CCN(c2ccc(-c3cc(C)c4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)cc2)CC1
InChIInChI=1S/C30H36N4O2S/c1-6-32(3)25-15-17-34(18-16-25)26-11-7-22(8-12-26)24-19-21(2)29-28(20-24)33(4)30(31-29)23-9-13-27(14-10-23)37(5,35)36/h7-14,19-20,25H,6,15-18H2,1-5H3
InChIKeyDUTIECSRCVABJQ-UHFFFAOYSA-N
XLogP5.54
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine 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

6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735933
1-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)imidazo[4,5-c]pyridin-6-yl]phenyl]-N,N-dimethylpiperidin-4-amine
CID 169154288
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
3,7-dimethyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridine
CID 169154389
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
1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 162735970
1,4-dimethyl-6-[4-[7-(2-methylpropyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-2-(4-methylsulfonylphenyl)imidazo[4,5-c]pyridine
CID 169154282
3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol
CID 169061313
N,1-dimethyl-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyrazole-3-carboxamide
CID 172902444
N-ethyl-1-(3-iodo-4-methylphenyl)-N-methylpiperidin-4-amine
CID 146412518
2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyrazole-3-carboxamide
CID 172901974
1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451865

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine?
The IUPAC name of 1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine (CID 162736183) is 1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine?
The canonical SMILES for 1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine is CCN(C)C1CCN(c2ccc(-c3cc(C)c4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)cc2)CC1.
What is the InChIKey of 1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine?
The InChIKey is DUTIECSRCVABJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2S/c1-6-32(3)25-15-17-34(18-16-25)26-11-7-22(8-12-26)24-19-21(2)29-28(20-24)33(4)30(31-29)23-9-13-27(14-10-23)37(5,35)36/h7-14,19-20,25H,6,15-18H2,1-5H3.
What are the key properties of 1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine?
1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine has a molecular weight of 516.71 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine is sourced from PubChem (CID 162736183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).