3-ethyl-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-2-one

• ChemBase ID: 513344
• Molecular Formular: C18H17FN4O2S
• Molecular Mass: 372.4165832
• Monoisotopic Mass: 372.10562502
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)F)sc1)C(=O)N1C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O2S/c1-2-14-16(24)20-7-8-22(14)17(25)15-10-26-18-21-13(9-23(15)18)11-3-5-12(19)6-4-11/h3-6,9-10,14H,2,7-8H2,1H3,(H,20,24)
• InChIKey: QRJRYJOOZXVOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-2-one
• IUPAC Traditional name: 3-ethyl-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-2-one
• Synonyms: 3-ethyl-4-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.595667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9999123
• LogD (pH = 7.4): 2.00148
• Log P: 2.0015004
• Molar Refractivity: 107.0947 cm^3
• Polarizability: 37.000675 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -3.39
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 2