N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[3-(methylsulfanyl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 482915
• Molecular Formular: C16H20N4O3S3
• Molecular Mass: 412.55
• Monoisotopic Mass: 412.06975352
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)CCSC)CCc2cc1
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C16H20N4O3S3/c1-11-17-18-16(25-11)19-26(22,23)14-4-3-12-5-7-20(10-13(12)9-14)15(21)6-8-24-2/h3-4,9H,5-8,10H2,1-2H3,(H,18,19)
• InChIKey: VUFUJKLBDWOZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[3-(methylsulfanyl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[3-(methylsulfanyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[3-(methylthio)propanoyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5729685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2785131
• LogD (pH = 7.4): 0.66920054
• Log P: 1.3095949
• Molar Refractivity: 105.3401 cm^3
• Polarizability: 40.39147 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -3.58
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5