N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 428696
• Molecular Formular: C15H15N5OS2
• Molecular Mass: 345.4425
• Monoisotopic Mass: 345.07180213
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NC(c1sc(nn1)N)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1csc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C15H15N5OS2/c1-9(14-19-20-15(16)23-14)17-13(21)11-8-22-12(18-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H2,16,20)(H,17,21)
• InChIKey: PURDOLRJKHTNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0463803
• LogD (pH = 7.4): 2.0463836
• Log P: 2.0463839
• Molar Refractivity: 91.9705 cm^3
• Polarizability: 33.707687 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: 1.91
• LOG S: -3.35
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5