N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 828591
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: c1(sc(nn1)CCc1ccccc1)NC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Nc1nnc(s1)CCc1ccccc1
• InChI: InChI=1S/C20H20N4OS/c25-20(24-13-12-16-8-4-5-9-17(16)14-24)21-19-23-22-18(26-19)11-10-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,21,23,25)
• InChIKey: APAAPRXNGOODTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.289778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9503858
• LogD (pH = 7.4): 3.9498622
• Log P: 3.9503937
• Molar Refractivity: 105.8814 cm^3
• Polarizability: 38.932934 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -4.88
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4