[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

C24H21F3N4OS — CID 55465999

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCc1ccc(-n2ncc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C24H21F3N4OS/c1-15-6-8-17(9-7-15)31-21(24(25,26)27)18(14-28-31)23(32)30-12-10-16(11-13-30)22-29-19-4-2-3-5-20(19)33-22/h2-9,14,16H,10-13H2,1H3
InChIKeyKOVPWSSSMPPPPL-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.83
Rot. Bonds3

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 55465999) has the molecular formula C24H21F3N4OS and a molecular weight of 470.52 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID55465999
Molecular FormulaC24H21F3N4OS
Molecular Weight470.52 g/mol
Exact Mass470.14
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCc1ccc(-n2ncc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C24H21F3N4OS/c1-15-6-8-17(9-7-15)31-21(24(25,26)27)18(14-28-31)23(32)30-12-10-16(11-13-30)22-29-19-4-2-3-5-20(19)33-22/h2-9,14,16H,10-13H2,1H3
InChIKeyKOVPWSSSMPPPPL-UHFFFAOYSA-N
XLogP5.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 30767867
1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
CID 49062515
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 46491382
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
ethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 3837125
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
(4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 78828139
(3-aminopiperidin-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119380884
[3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119492597
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 30766526
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 1430879
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 21105026

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 55465999) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone is Cc1ccc(-n2ncc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)c2C(F)(F)F)cc1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is KOVPWSSSMPPPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4OS/c1-15-6-8-17(9-7-15)31-21(24(25,26)27)18(14-28-31)23(32)30-12-10-16(11-13-30)22-29-19-4-2-3-5-20(19)33-22/h2-9,14,16H,10-13H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 470.52 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 55465999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).