4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase ID: 548108
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCN(C(=O)C1)c1cccc(c1)OC)C
• InChI: InChI=1S/C18H22N4O3S/c1-4-19-18-20-12(2)16(26-18)17(24)21-8-9-22(15(23)11-21)13-6-5-7-14(10-13)25-3/h5-7,10H,4,8-9,11H2,1-3H3,(H,19,20)
• InChIKey: QDWCJIVTKIEXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 4-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-1-(3-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.248642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1546528
• LogD (pH = 7.4): 1.1548295
• Log P: 1.1548318
• Molar Refractivity: 100.9015 cm^3
• Polarizability: 37.542114 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -2.42
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5