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

• ChemBase ID: 561945
• Molecular Formular: C16H14N4OS2
• Molecular Mass: 342.43856
• Monoisotopic Mass: 342.06090309
• SMILES: s1c(nnc1NC(=O)N1Cc2c(CC1)cccc2)c1sccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Nc1nnc(s1)c1cccs1
• InChI: InChI=1S/C16H14N4OS2/c21-16(20-8-7-11-4-1-2-5-12(11)10-20)17-15-19-18-14(23-15)13-6-3-9-22-13/h1-6,9H,7-8,10H2,(H,17,19,21)
• InChIKey: IZAGLIQQUURESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.233992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.350331
• LogD (pH = 7.4): 3.3497345
• Log P: 3.3503387
• Molar Refractivity: 104.1093 cm^3
• Polarizability: 34.794155 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -4.34
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2