1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(2,2,2-trifluoroethyl)piperazine

• ChemBase ID: 757915
• Molecular Formular: C12H13F3N4OS
• Molecular Mass: 318.3180296
• Monoisotopic Mass: 318.07621672
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCN(CC(F)(F)F)CC1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C12H13F3N4OS/c13-12(14,15)8-17-1-3-18(4-2-17)10(20)9-7-19-5-6-21-11(19)16-9/h5-7H,1-4,8H2
• InChIKey: RLJQYLUAMSWZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(2,2,2-trifluoroethyl)piperazine
• IUPAC Traditional name: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(2,2,2-trifluoroethyl)piperazine
• Synonyms: 6-{[4-(2,2,2-trifluoroethyl)-1-piperazinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2792659
• LogD (pH = 7.4): 1.2793088
• Log P: 1.2793093
• Molar Refractivity: 83.5124 cm^3
• Polarizability: 26.20726 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.13
• LOG S: -3.34
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3