N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase ID: 335366
• Molecular Formular: C20H20F3N5O2S
• Molecular Mass: 451.4653096
• Monoisotopic Mass: 451.12898057
• SMILES: c12nc(cn1ccs2)CNC(=O)CC1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C20H20F3N5O2S/c21-20(22,23)15-4-2-1-3-13(15)11-27-6-5-24-18(30)16(27)9-17(29)25-10-14-12-28-7-8-31-19(28)26-14/h1-4,7-8,12,16H,5-6,9-11H2,(H,24,30)(H,25,29)
• InChIKey: ODABYAPVYWEIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC Traditional name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• Synonyms: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.210166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1748606
• LogD (pH = 7.4): 1.4796892
• Log P: 1.4853185
• Molar Refractivity: 120.2019 cm^3
• Polarizability: 40.71472 Å^3
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.53
• LOG S: -2.58
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 6