7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole

C31H41FN4S — CID 162735811

IUPAC7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole
SMILESCSc1ccc(-c2nc3cc(C4CCN(C5CC6CCC(C5)N6CC(C)C)CC4)cc(F)c3n2C)cc1
InChIInChI=1S/C31H41FN4S/c1-20(2)19-36-24-7-8-25(36)18-26(17-24)35-13-11-21(12-14-35)23-15-28(32)30-29(16-23)33-31(34(30)3)22-5-9-27(37-4)10-6-22/h5-6,9-10,15-16,20-21,24-26H,7-8,11-14,17-19H2,1-4H3
InChIKeySUOJULNSRXHNNC-UHFFFAOYSA-N
MW520.76 g/mol
LogP6.93
Rot. Bonds6

About 7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole

7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole (PubChem CID 162735811) has the molecular formula C31H41FN4S and a molecular weight of 520.76 g/mol. Its IUPAC name is 7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole.

Molecular Properties

Compound Name7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole
PubChem CID162735811
Molecular FormulaC31H41FN4S
Molecular Weight520.76 g/mol
Exact Mass520.30
IUPAC Name7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole
SMILESCSc1ccc(-c2nc3cc(C4CCN(C5CC6CCC(C5)N6CC(C)C)CC4)cc(F)c3n2C)cc1
InChIInChI=1S/C31H41FN4S/c1-20(2)19-36-24-7-8-25(36)18-26(17-24)35-13-11-21(12-14-35)23-15-28(32)30-29(16-23)33-31(34(30)3)22-5-9-27(37-4)10-6-22/h5-6,9-10,15-16,20-21,24-26H,7-8,11-14,17-19H2,1-4H3
InChIKeySUOJULNSRXHNNC-UHFFFAOYSA-N
XLogP6.93
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole with MolForge

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Related Compounds

5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole
CID 166980597
1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole
CID 162736164
1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole
CID 166980733
6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine
CID 166980546
6-[1-[1-(cyclopropylmethyl)azepan-4-yl]piperidin-4-yl]-8-fluoro-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine
CID 162735669
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
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole
CID 162736205
5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735898
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
CID 162736187
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole
CID 162735930
6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735871
5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735902

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole?
The IUPAC name of 7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole (CID 162735811) is 7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole.
What is the SMILES notation for 7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole?
The canonical SMILES for 7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole is CSc1ccc(-c2nc3cc(C4CCN(C5CC6CCC(C5)N6CC(C)C)CC4)cc(F)c3n2C)cc1.
What is the InChIKey of 7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole?
The InChIKey is SUOJULNSRXHNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4S/c1-20(2)19-36-24-7-8-25(36)18-26(17-24)35-13-11-21(12-14-35)23-15-28(32)30-29(16-23)33-31(34(30)3)22-5-9-27(37-4)10-6-22/h5-6,9-10,15-16,20-21,24-26H,7-8,11-14,17-19H2,1-4H3.
What are the key properties of 7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole?
7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole has a molecular weight of 520.76 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole is sourced from PubChem (CID 162735811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).