1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole

C38H49N5O3S — CID 171566175

IUPAC1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole
SMILESCC(C)N1CCN(c2ccc(-c3cc(C4CCN(C5CCOCC5)CC4)c4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)cc2)CC1
InChIInChI=1S/C38H49N5O3S/c1-27(2)41-19-21-43(22-20-41)32-9-5-28(6-10-32)31-25-35(29-13-17-42(18-14-29)33-15-23-46-24-16-33)37-36(26-31)40(3)38(39-37)30-7-11-34(12-8-30)47(4,44)45/h5-12,25-27,29,33H,13-24H2,1-4H3
InChIKeyPDZNFCBPAAUDNX-UHFFFAOYSA-N
MW655.91 g/mol
LogP6.20
Rot. Bonds7

About 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole

1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole (PubChem CID 171566175) has the molecular formula C38H49N5O3S and a molecular weight of 655.91 g/mol. Its IUPAC name is 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole
PubChem CID171566175
Molecular FormulaC38H49N5O3S
Molecular Weight655.91 g/mol
Exact Mass655.36
IUPAC Name1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole
SMILESCC(C)N1CCN(c2ccc(-c3cc(C4CCN(C5CCOCC5)CC4)c4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)cc2)CC1
InChIInChI=1S/C38H49N5O3S/c1-27(2)41-19-21-43(22-20-41)32-9-5-28(6-10-32)31-25-35(29-13-17-42(18-14-29)33-15-23-46-24-16-33)37-36(26-31)40(3)38(39-37)30-7-11-34(12-8-30)47(4,44)45/h5-12,25-27,29,33H,13-24H2,1-4H3
InChIKeyPDZNFCBPAAUDNX-UHFFFAOYSA-N
XLogP6.20
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.91
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide
CID 171566113
1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole
CID 162736076
1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole
CID 171566083
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole
CID 162736205
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-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735933
1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine
CID 162736183
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
CID 162736187
5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735898
4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide
CID 171566112
3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol
CID 169061313
1-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)imidazo[4,5-c]pyridin-6-yl]phenyl]-N,N-dimethylpiperidin-4-amine
CID 169154288

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole?
The IUPAC name of 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) is 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole.
What is the SMILES notation for 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole?
The canonical SMILES for 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole is CC(C)N1CCN(c2ccc(-c3cc(C4CCN(C5CCOCC5)CC4)c4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)cc2)CC1.
What is the InChIKey of 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole?
The InChIKey is PDZNFCBPAAUDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O3S/c1-27(2)41-19-21-43(22-20-41)32-9-5-28(6-10-32)31-25-35(29-13-17-42(18-14-29)33-15-23-46-24-16-33)37-36(26-31)40(3)38(39-37)30-7-11-34(12-8-30)47(4,44)45/h5-12,25-27,29,33H,13-24H2,1-4H3.
What are the key properties of 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole?
1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole has a molecular weight of 655.91 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole is sourced from PubChem (CID 171566175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).