N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase ID: 415464
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCCc1scnc1C
• InChI: InChI=1S/C22H28N4O2S/c1-17-20(29-16-25-17)10-5-11-23-21(27)15-19-22(28)24-12-14-26(19)13-6-9-18-7-3-2-4-8-18/h2-4,6-9,16,19H,5,10-15H2,1H3,(H,23,27)(H,24,28)/b9-6+
• InChIKey: BFEFJCAHOVCQNF-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• Synonyms: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2776036
• LogD (pH = 7.4): 1.9506791
• Log P: 1.9717412
• Molar Refractivity: 116.7086 cm^3
• Polarizability: 44.60203 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -3.27
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9