2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase ID: 642296
• Molecular Formular: C22H28N4O3S
• Molecular Mass: 428.54772
• Monoisotopic Mass: 428.18821178
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C22H28N4O3S/c1-16-24-18(15-30-16)14-25(2)21(27)13-19-22(28)23-10-12-26(19)11-6-8-17-7-4-5-9-20(17)29-3/h4-9,15,19H,10-14H2,1-3H3,(H,23,28)/b8-6+
• InChIKey: OIBPKUWGDCALLS-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• Synonyms: 2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.596515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.79174423
• LogD (pH = 7.4): 1.235297
• Log P: 1.2452432
• Molar Refractivity: 118.1014 cm^3
• Polarizability: 45.293514 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -2.71
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7