N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 828315
• Molecular Formular: C15H20N4OS2
• Molecular Mass: 336.4755
• Monoisotopic Mass: 336.10785328
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCCCc1sc(nn1)N
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C15H20N4OS2/c1-9-4-5-11-10(7-9)8-12(21-11)14(20)17-6-2-3-13-18-19-15(16)22-13/h8-9H,2-7H2,1H3,(H2,16,19)(H,17,20)
• InChIKey: MUXDASPCHQFGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.054208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.785836
• LogD (pH = 7.4): 2.7858398
• Log P: 2.78584
• Molar Refractivity: 91.7908 cm^3
• Polarizability: 33.385475 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -4.24
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5