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

• ChemBase ID: 558608
• Molecular Formular: C15H15N5OS2
• Molecular Mass: 345.4425
• Monoisotopic Mass: 345.07180213
• SMILES: c1(sc(nn1)N)C(NC(=O)Cc1nc(sc1)C)c1ccccc1
• Canonical SMILES: O=C(NC(c1nnc(s1)N)c1ccccc1)Cc1csc(n1)C
• InChI: InChI=1S/C15H15N5OS2/c1-9-17-11(8-22-9)7-12(21)18-13(10-5-3-2-4-6-10)14-19-20-15(16)23-14/h2-6,8,13H,7H2,1H3,(H2,16,20)(H,18,21)
• InChIKey: KTZZXGIZHLYUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.546666
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5585144
• LogD (pH = 7.4): 1.55983
• Log P: 1.5598745
• Molar Refractivity: 91.164 cm^3
• Polarizability: 33.896458 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.83
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5