N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 495564
• Molecular Formular: C16H20N4O2S2
• Molecular Mass: 364.4856
• Monoisotopic Mass: 364.1027679
• SMILES: n1c(scc1CN(C(=O)CC1C(=O)NCCN1C)C)c1sccc1
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C16H20N4O2S2/c1-19-6-5-17-15(22)12(19)8-14(21)20(2)9-11-10-24-16(18-11)13-4-3-7-23-13/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,17,22)
• InChIKey: DINOZEOYPOICEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC Traditional name: N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• Synonyms: N-methyl-2-(1-methyl-3-oxo-2-piperazinyl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.885389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26203775
• LogD (pH = 7.4): 0.699548
• Log P: 0.7473792
• Molar Refractivity: 104.2578 cm^3
• Polarizability: 36.88856 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -1.51
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5