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

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Related Compounds

(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine
CID 11710963
2,4-Diaminopyrimidine-based antagonist, 7
CID 11846463
2,4-Diaminopyrimidine-based antagonist, 8a
CID 11846624
2,4-Diaminopyrimidine-based antagonist, 8b
CID 11846625
N-Methyl-N-{2-methyl-4-[(1R,5S)-3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]-2-phenylbutyl}benzenesulfonamide
CID 50942877
3-(1-Methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide
CID 647114
1-[1-(1-Methylcyclooctyl)piperidin-4-yl]-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 25207946
1-(3-{1-[1-(1-Methylcyclooctyl)piperidin-4-yl]-1H-benzimidazol-2-yl}phenyl)methanamine
CID 25207950
2-Tert-butyl-1-(cyclohexylmethyl)-5-ethylsulfonylbenzimidazole
CID 44449353
3-(2-{2-[(4-methylphenyl)sulfonyl]ethyl}-1H-benzimidazol-1-yl)propanenitrile
CID 2925354
1-butyl-3-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine
CID 1886648
3-(Toluene-4-sulfonylmethyl)-2,3-dihydro-benzo[4,5]imidazo[2,1-b]thiazole
CID 2955782

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).