1-(3-methoxyphenyl)-4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-2-one

• ChemBase ID: 474614
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C18H21N3O3S/c1-12(2)17-19-15(11-25-17)18(23)20-7-8-21(16(22)10-20)13-5-4-6-14(9-13)24-3/h4-6,9,11-12H,7-8,10H2,1-3H3
• InChIKey: YQNPYFZJUQJTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperazin-2-one
• IUPAC Traditional name: 4-(2-isopropyl-1,3-thiazole-4-carbonyl)-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 4-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-1-(3-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.285071
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1296215
• LogD (pH = 7.4): 2.1296232
• Log P: 2.1296232
• Molar Refractivity: 95.3803 cm^3
• Polarizability: 36.38998 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.99
• LOG S: -2.67
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4