6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole

C29H34N4O3S — CID 162735933

IUPAC6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole
SMILESCOCCN1CCN(c2ccc(-c3cc(C)c4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)cc2)CC1
InChIInChI=1S/C29H34N4O3S/c1-21-19-24(22-5-9-25(10-6-22)33-15-13-32(14-16-33)17-18-36-3)20-27-28(21)30-29(31(27)2)23-7-11-26(12-8-23)37(4,34)35/h5-12,19-20H,13-18H2,1-4H3
InChIKeyLZEUVYPHWQFSRM-UHFFFAOYSA-N
MW518.68 g/mol
LogP4.39
Rot. Bonds7

About 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole

6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole (PubChem CID 162735933) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole.

Molecular Properties

Compound Name6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole
PubChem CID162735933
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole
SMILESCOCCN1CCN(c2ccc(-c3cc(C)c4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)cc2)CC1
InChIInChI=1S/C29H34N4O3S/c1-21-19-24(22-5-9-25(10-6-22)33-15-13-32(14-16-33)17-18-36-3)20-27-28(21)30-29(31(27)2)23-7-11-26(12-8-23)37(4,34)35/h5-12,19-20H,13-18H2,1-4H3
InChIKeyLZEUVYPHWQFSRM-UHFFFAOYSA-N
XLogP4.39
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine
CID 162736183
3,7-dimethyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridine
CID 169154389
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-(2-methoxyethyl)-4-(4-phenylphenyl)piperazine
CID 175772124
1-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)imidazo[4,5-c]pyridin-6-yl]phenyl]-N,N-dimethylpiperidin-4-amine
CID 169154288
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
1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine
CID 80672677
1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 162735970
4-[4-(2-methoxyethyl)piperazin-1-yl]-N-(methylsulfamoyl)aniline
CID 110627180
1-(4-bromophenyl)-4-(2-methoxyethyl)piperazine
CID 126963334
1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451865
4-fluoro-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzenesulfonamide
CID 110288174

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole?
The IUPAC name of 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole (CID 162735933) is 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole.
What is the SMILES notation for 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole?
The canonical SMILES for 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole is COCCN1CCN(c2ccc(-c3cc(C)c4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)cc2)CC1.
What is the InChIKey of 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole?
The InChIKey is LZEUVYPHWQFSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-21-19-24(22-5-9-25(10-6-22)33-15-13-32(14-16-33)17-18-36-3)20-27-28(21)30-29(31(27)2)23-7-11-26(12-8-23)37(4,34)35/h5-12,19-20H,13-18H2,1-4H3.
What are the key properties of 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole?
6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole has a molecular weight of 518.68 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole is sourced from PubChem (CID 162735933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).