5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole

C31H43FN4S — CID 166980597

IUPAC5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole
SMILESCCC1CC(N2CCC(c3ccc4c(nc(-c5ccc(SC)cc5)n4C)c3F)CC2)CC(C)N1C(C)C
InChIInChI=1S/C31H43FN4S/c1-7-24-19-25(18-21(4)36(24)20(2)3)35-16-14-22(15-17-35)27-12-13-28-30(29(27)32)33-31(34(28)5)23-8-10-26(37-6)11-9-23/h8-13,20-22,24-25H,7,14-19H2,1-6H3
InChIKeyKTMOLXVKUMAPLG-UHFFFAOYSA-N
MW522.78 g/mol
LogP7.32
Rot. Bonds6

About 5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole

5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole (PubChem CID 166980597) has the molecular formula C31H43FN4S and a molecular weight of 522.78 g/mol. Its IUPAC name is 5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole.

Molecular Properties

Compound Name5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole
PubChem CID166980597
Molecular FormulaC31H43FN4S
Molecular Weight522.78 g/mol
Exact Mass522.32
IUPAC Name5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole
SMILESCCC1CC(N2CCC(c3ccc4c(nc(-c5ccc(SC)cc5)n4C)c3F)CC2)CC(C)N1C(C)C
InChIInChI=1S/C31H43FN4S/c1-7-24-19-25(18-21(4)36(24)20(2)3)35-16-14-22(15-17-35)27-12-13-28-30(29(27)32)33-31(34(28)5)23-8-10-26(37-6)11-9-23/h8-13,20-22,24-25H,7,14-19H2,1-6H3
InChIKeyKTMOLXVKUMAPLG-UHFFFAOYSA-N
XLogP7.32
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 166980676
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-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole
CID 166980763
5-[1-[2-ethyl-1-(2-methoxyethyl)-6-methylpiperidin-4-yl]piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735902
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
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
[1-methyl-2-(4-methylsulfanylphenyl)benzimidazol-4-yl]methanamine
CID 104721477
6-[1-(azepan-4-yl)piperidin-4-yl]-7-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735842
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole
CID 162736205
1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole
CID 162736076
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
5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735898

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole?
The IUPAC name of 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) is 5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole.
What is the SMILES notation for 5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole?
The canonical SMILES for 5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole is CCC1CC(N2CCC(c3ccc4c(nc(-c5ccc(SC)cc5)n4C)c3F)CC2)CC(C)N1C(C)C.
What is the InChIKey of 5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole?
The InChIKey is KTMOLXVKUMAPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN4S/c1-7-24-19-25(18-21(4)36(24)20(2)3)35-16-14-22(15-17-35)27-12-13-28-30(29(27)32)33-31(34(28)5)23-8-10-26(37-6)11-9-23/h8-13,20-22,24-25H,7,14-19H2,1-6H3.
What are the key properties of 5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole?
5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole has a molecular weight of 522.78 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole is sourced from PubChem (CID 166980597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).