2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 682101
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: n1c(scc1C(=O)N)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H20N4OS/c18-16(22)15-13-23-17(19-15)21-11-9-20(10-12-21)8-4-7-14-5-2-1-3-6-14/h1-7,13H,8-12H2,(H2,18,22)/b7-4+
• InChIKey: JABYEDJNCFUIKS-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.214374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5522531
• LogD (pH = 7.4): 2.7509196
• Log P: 2.8423314
• Molar Refractivity: 94.856 cm^3
• Polarizability: 35.19805 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.42
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5