(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 218649
• Molecular Formular: C18H22N4O4S
• Molecular Mass: 390.45668
• Monoisotopic Mass: 390.1361762
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1nccs1)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)Nc1nccs1)C
• InChI: InChI=1S/C18H22N4O4S/c1-11(16(23)21-17-19-5-7-27-17)20-18(24)22-6-4-12-8-14(25-2)15(26-3)9-13(12)10-22/h5,7-9,11H,4,6,10H2,1-3H3,(H,20,24)(H,19,21,23)/t11-/m0/s1
• InChIKey: SUNPDTSDHCLNPO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: (2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-(1,3-thiazol-2-yl)propanamide

Database IDs

• PubChem SID: 164274559
• PubChem CID: 16408602

CALCULATED PROPERTIES

• Acid pKa: 10.579253
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5803012
• LogD (pH = 7.4): 1.5800326
• Log P: 1.5803057
• Molar Refractivity: 102.2188 cm^3
• Polarizability: 38.540134 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds