N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 784999
• Molecular Formular: C18H23N3OS2
• Molecular Mass: 361.52472
• Monoisotopic Mass: 361.12825437
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCc1nc(sc1)CSC)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C(N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H23N3OS2/c1-13(21-8-7-14-5-3-4-6-15(14)10-21)18(22)19-9-16-11-24-17(20-16)12-23-2/h3-6,11,13H,7-10,12H2,1-2H3,(H,19,22)
• InChIKey: QINKDCJTAYCUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.44844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0929059
• LogD (pH = 7.4): 2.4687116
• Log P: 2.6193893
• Molar Refractivity: 101.4274 cm^3
• Polarizability: 39.254997 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.4