2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenylacetamide

• ChemBase ID: 674996
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1nc(sc1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C21H26N4O3S/c1-3-4-10-24-11-12-25(21(28)20(24)27)18(16-8-6-5-7-9-16)19(26)22-13-17-14-29-15(2)23-17/h5-9,14,18H,3-4,10-13H2,1-2H3,(H,22,26)
• InChIKey: AJXNPBMIVVWLIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenylacetamide
• IUPAC Traditional name: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenylacetamide
• Synonyms: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.145853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5873959
• LogD (pH = 7.4): 1.588377
• Log P: 1.5883902
• Molar Refractivity: 110.4753 cm^3
• Polarizability: 42.647167 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -4.85
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 8