4-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 731959
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(sc2=NCCn2c1C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1sc2=NCCn2c1C
• InChI: InChI=1S/C18H20N4O2S/c1-12-3-5-14(6-4-12)22-10-9-20(11-15(22)23)17(24)16-13(2)21-8-7-19-18(21)25-16/h3-6H,7-11H2,1-2H3
• InChIKey: XBTCPRCTPNBQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• Synonyms: 4-[(3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29433
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8405497
• LogD (pH = 7.4): 0.92411536
• Log P: 0.92529285
• Molar Refractivity: 100.4076 cm^3
• Polarizability: 37.303932 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.81
• LOG S: -2.49
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2