2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C24H22F3N5O2S — CID 68742226

IUPAC2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(-c3cc(-c4ccccc4)on3)cs2)CC1
InChIInChI=1S/C24H22F3N5O2S/c1-15-11-21(24(25,26)27)29-32(15)13-22(33)31-9-7-17(8-10-31)23-28-19(14-35-23)18-12-20(34-30-18)16-5-3-2-4-6-16/h2-6,11-12,14,17H,7-10,13H2,1H3
InChIKeySVPPIKFSUCOVHQ-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.40
Rot. Bonds5

About 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 68742226) has the molecular formula C24H22F3N5O2S and a molecular weight of 501.53 g/mol. Its IUPAC name is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID68742226
Molecular FormulaC24H22F3N5O2S
Molecular Weight501.53 g/mol
Exact Mass501.14
IUPAC Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(-c3cc(-c4ccccc4)on3)cs2)CC1
InChIInChI=1S/C24H22F3N5O2S/c1-15-11-21(24(25,26)27)29-32(15)13-22(33)31-9-7-17(8-10-31)23-28-19(14-35-23)18-12-20(34-30-18)16-5-3-2-4-6-16/h2-6,11-12,14,17H,7-10,13H2,1H3
InChIKeySVPPIKFSUCOVHQ-UHFFFAOYSA-N
XLogP5.40
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 68742226) is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(-c3cc(-c4ccccc4)on3)cs2)CC1.
What is the InChIKey of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is SVPPIKFSUCOVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2S/c1-15-11-21(24(25,26)27)29-32(15)13-22(33)31-9-7-17(8-10-31)23-28-19(14-35-23)18-12-20(34-30-18)16-5-3-2-4-6-16/h2-6,11-12,14,17H,7-10,13H2,1H3.
What are the key properties of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 501.53 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 68742226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).