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

• ChemBase ID: 745164
• Molecular Formular: C10H13N5OS2
• Molecular Mass: 283.37312
• Monoisotopic Mass: 283.05615206
• SMILES: c1(nc(sc1)C)C(=O)NCCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1csc(n1)C
• InChI: InChI=1S/C10H13N5OS2/c1-6-13-7(5-17-6)9(16)12-4-2-3-8-14-15-10(11)18-8/h5H,2-4H2,1H3,(H2,11,15)(H,12,16)
• InChIKey: JDIZWZZJKPLJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.052963
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.16894665
• LogD (pH = 7.4): 0.16895348
• Log P: 0.16895366
• Molar Refractivity: 72.2091 cm^3
• Polarizability: 26.050398 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: 0.54
• LOG S: -1.73
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5