N-[(4-acetamidophenyl)methyl]-2-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}acetamide

• ChemBase ID: 676120
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: n1nc(c(s1)CNCC(=O)NCc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)NC(=O)C)CNCc1snnc1C
• InChI: InChI=1S/C15H19N5O2S/c1-10-14(23-20-19-10)8-16-9-15(22)17-7-12-3-5-13(6-4-12)18-11(2)21/h3-6,16H,7-9H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: XSXAOJJBDFXDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-acetamidophenyl)methyl]-2-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}acetamide
• IUPAC Traditional name: N-[(4-acetamidophenyl)methyl]-2-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}acetamide
• Synonyms: N-[4-(acetylamino)benzyl]-2-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.136103
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1457406
• LogD (pH = 7.4): 0.12773213
• Log P: 0.2410421
• Molar Refractivity: 90.2587 cm^3
• Polarizability: 33.634926 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.35
• LOG S: -2.64
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 7