N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,2,3-thiadiazole-4-carboxamide

• ChemBase ID: 739717
• Molecular Formular: C9H11N5OS3
• Molecular Mass: 301.41154
• Monoisotopic Mass: 301.012573
• SMILES: c1(nnsc1)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1csnn1
• InChI: InChI=1S/C9H11N5OS3/c1-6-11-13-9(18-6)16-4-2-3-10-8(15)7-5-17-14-12-7/h5H,2-4H2,1H3,(H,10,15)
• InChIKey: DVTJQLJYKMHMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,2,3-thiadiazole-4-carboxamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,2,3-thiadiazole-4-carboxamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1,2,3-thiadiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.598706
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9906278
• LogD (pH = 7.4): 0.99060637
• Log P: 0.99063075
• Molar Refractivity: 74.9668 cm^3
• Polarizability: 27.18664 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.03
• LOG S: -2.74
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 6