2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone

C25H24F3N3O2S — CID 55620640

IUPAC2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
SMILESCc1ccc(-c2nc(C)sc2CC(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C25H24F3N3O2S/c1-16-7-9-18(10-8-16)23-21(34-17(2)29-23)15-22(32)30-11-13-31(14-12-30)24(33)19-5-3-4-6-20(19)25(26,27)28/h3-10H,11-15H2,1-2H3
InChIKeyXQEQCMAEFRALAT-UHFFFAOYSA-N
MW487.55 g/mol
LogP4.97
Rot. Bonds4

About 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone

2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone (PubChem CID 55620640) has the molecular formula C25H24F3N3O2S and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
PubChem CID55620640
Molecular FormulaC25H24F3N3O2S
Molecular Weight487.55 g/mol
Exact Mass487.15
IUPAC Name2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
SMILESCc1ccc(-c2nc(C)sc2CC(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C25H24F3N3O2S/c1-16-7-9-18(10-8-16)23-21(34-17(2)29-23)15-22(32)30-11-13-31(14-12-30)24(33)19-5-3-4-6-20(19)25(26,27)28/h3-10H,11-15H2,1-2H3
InChIKeyXQEQCMAEFRALAT-UHFFFAOYSA-N
XLogP4.97
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone (CID 55620640) is 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone is Cc1ccc(-c2nc(C)sc2CC(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
The InChIKey is XQEQCMAEFRALAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2S/c1-16-7-9-18(10-8-16)23-21(34-17(2)29-23)15-22(32)30-11-13-31(14-12-30)24(33)19-5-3-4-6-20(19)25(26,27)28/h3-10H,11-15H2,1-2H3.
What are the key properties of 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone has a molecular weight of 487.55 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55620640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).