(3R)-6,7-dimethoxy-N-(3-methoxypropyl)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase ID: 207653
• Molecular Formular: C19H26N2O5S
• Molecular Mass: 394.48514
• Monoisotopic Mass: 394.15624294
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCCCOC)(C)C)ccc(c3OC)OC
• Canonical SMILES: COCCCNC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)c(OC)c(cc1)OC
• InChI: InChI=1S/C19H26N2O5S/c1-19(2)15(16(22)20-9-6-10-24-3)21-17(23)13-11(18(21)27-19)7-8-12(25-4)14(13)26-5/h7-8,15,18H,6,9-10H2,1-5H3,(H,20,22)/t15-,18?/m1/s1
• InChIKey: IDCICOADYJRVCC-NNJIEVJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-6,7-dimethoxy-N-(3-methoxypropyl)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC Traditional name: (3R)-6,7-dimethoxy-N-(3-methoxypropyl)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Database IDs

• PubChem SID: 164263563
• PubChem CID: 16401890

CALCULATED PROPERTIES

• Acid pKa: 13.041056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0309669
• LogD (pH = 7.4): 1.0309659
• Log P: 1.0309669
• Molar Refractivity: 104.0054 cm^3
• Polarizability: 40.183544 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds