1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole

C22H24FN3S — CID 166980733

IUPAC1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole
SMILESCSc1ccc(-c2nc3c(F)cc(C4CCNCC4)cc3n2C2CC2)cc1
InChIInChI=1S/C22H24FN3S/c1-27-18-6-2-15(3-7-18)22-25-21-19(23)12-16(14-8-10-24-11-9-14)13-20(21)26(22)17-4-5-17/h2-3,6-7,12-14,17,24H,4-5,8-11H2,1H3
InChIKeyLTYWLJFWBTWCTD-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.37
Rot. Bonds4

About 1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole

1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole (PubChem CID 166980733) has the molecular formula C22H24FN3S and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole.

Molecular Properties

Compound Name1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole
PubChem CID166980733
Molecular FormulaC22H24FN3S
Molecular Weight381.52 g/mol
Exact Mass381.17
IUPAC Name1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole
SMILESCSc1ccc(-c2nc3c(F)cc(C4CCNCC4)cc3n2C2CC2)cc1
InChIInChI=1S/C22H24FN3S/c1-27-18-6-2-15(3-7-18)22-25-21-19(23)12-16(14-8-10-24-11-9-14)13-20(21)26(22)17-4-5-17/h2-3,6-7,12-14,17,24H,4-5,8-11H2,1H3
InChIKeyLTYWLJFWBTWCTD-UHFFFAOYSA-N
XLogP5.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-(8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-1-cyclopropyl-4-fluoro-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735871
1-cyclopropyl-4-fluoro-2-methyl-6-methylsulfanylbenzimidazole
CID 138649034
1-cyclopropyl-4,6-difluoro-2-pyridin-3-ylbenzimidazole
CID 56645365
2,6-dimethyl-4-piperidin-4-ylpyridine
CID 82403777
4-fluoro-2-methyl-1-piperidin-4-ylbenzimidazole
CID 84796160
5-(1-cyclopropyl-4-fluorobenzimidazol-2-yl)-2-methylphenol
CID 60784309
5,6-difluoro-2-methyl-1-piperidin-4-ylbenzimidazole
CID 82146059
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
5-cyclopropyl-7-fluoro-3-piperidin-4-yl-1H-benzimidazol-2-one;hydrochloride
CID 68625545
4,6-difluoro-1-methyl-2-piperidin-4-ylbenzimidazole
CID 84634250
3-cyclopropyl-5-piperidin-4-yl-1H-benzimidazol-2-one
CID 177302345
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
CID 162736187

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole?
The IUPAC name of 1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole (CID 166980733) is 1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole.
What is the SMILES notation for 1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole?
The canonical SMILES for 1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole is CSc1ccc(-c2nc3c(F)cc(C4CCNCC4)cc3n2C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole?
The InChIKey is LTYWLJFWBTWCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3S/c1-27-18-6-2-15(3-7-18)22-25-21-19(23)12-16(14-8-10-24-11-9-14)13-20(21)26(22)17-4-5-17/h2-3,6-7,12-14,17,24H,4-5,8-11H2,1H3.
What are the key properties of 1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole?
1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole has a molecular weight of 381.52 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-fluoro-2-(4-methylsulfanylphenyl)-6-piperidin-4-ylbenzimidazole is sourced from PubChem (CID 166980733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).