1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(2-phenoxyethyl)piperazine

• ChemBase ID: 548030
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H27N3O2S/c1-15(2)19-21-16(3)18(26-19)20(24)23-11-9-22(10-12-23)13-14-25-17-7-5-4-6-8-17/h4-8,15H,9-14H2,1-3H3
• InChIKey: SGSCPTYGNXJIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(2-phenoxyethyl)piperazine
• IUPAC Traditional name: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-(2-phenoxyethyl)piperazine
• Synonyms: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-(2-phenoxyethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2881358
• LogD (pH = 7.4): 3.0260775
• Log P: 3.0515966
• Molar Refractivity: 104.7582 cm^3
• Polarizability: 40.27819 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.39
• LOG S: -3.96
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6