2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase ID: 483157
• Molecular Formular: C23H24N4O2S
• Molecular Mass: 420.52726
• Monoisotopic Mass: 420.16199703
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(ncs1)c1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C23H24N4O2S/c28-21(25-14-20-22(26-16-30-20)18-9-5-2-6-10-18)13-19-23(29)24-11-12-27(19)15-17-7-3-1-4-8-17/h1-10,16,19H,11-15H2,(H,24,29)(H,25,28)
• InChIKey: KWKRWLFWOBVLJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• Synonyms: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.461596
• LogD (pH = 7.4): 2.4751656
• Log P: 2.530301
• Molar Refractivity: 117.0527 cm^3
• Polarizability: 46.589283 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -4.79
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7