1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole

C28H37N3O2S — CID 25208101

IUPAC1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole
SMILESCC1(N2CCC(n3c(-c4cccc(S(C)(=O)=O)c4)nc4ccccc43)CC2)CCCCCCC1
InChIInChI=1S/C28H37N3O2S/c1-28(17-8-4-3-5-9-18-28)30-19-15-23(16-20-30)31-26-14-7-6-13-25(26)29-27(31)22-11-10-12-24(21-22)34(2,32)33/h6-7,10-14,21,23H,3-5,8-9,15-20H2,1-2H3
InChIKeyZJQLCFIUFKGFMA-UHFFFAOYSA-N
MW479.69 g/mol
LogP6.25
Rot. Bonds4

About 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole

1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole (PubChem CID 25208101) has the molecular formula C28H37N3O2S and a molecular weight of 479.69 g/mol. Its IUPAC name is 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole.

Molecular Properties

Compound Name1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole
PubChem CID25208101
Molecular FormulaC28H37N3O2S
Molecular Weight479.69 g/mol
Exact Mass479.26
IUPAC Name1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole
SMILESCC1(N2CCC(n3c(-c4cccc(S(C)(=O)=O)c4)nc4ccccc43)CC2)CCCCCCC1
InChIInChI=1S/C28H37N3O2S/c1-28(17-8-4-3-5-9-18-28)30-19-15-23(16-20-30)31-26-14-7-6-13-25(26)29-27(31)22-11-10-12-24(21-22)34(2,32)33/h6-7,10-14,21,23H,3-5,8-9,15-20H2,1-2H3
InChIKeyZJQLCFIUFKGFMA-UHFFFAOYSA-N
XLogP6.25
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole?
The IUPAC name of 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole (CID 25208101) is 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole.
What is the SMILES notation for 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole?
The canonical SMILES for 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole is CC1(N2CCC(n3c(-c4cccc(S(C)(=O)=O)c4)nc4ccccc43)CC2)CCCCCCC1.
What is the InChIKey of 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole?
The InChIKey is ZJQLCFIUFKGFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2S/c1-28(17-8-4-3-5-9-18-28)30-19-15-23(16-20-30)31-26-14-7-6-13-25(26)29-27(31)22-11-10-12-24(21-22)34(2,32)33/h6-7,10-14,21,23H,3-5,8-9,15-20H2,1-2H3.
What are the key properties of 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole?
1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole has a molecular weight of 479.69 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-(3-methylsulfonylphenyl)benzimidazole is sourced from PubChem (CID 25208101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).