(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase ID: 207024
• Molecular Formular: C23H26N2O4S
• Molecular Mass: 426.52854
• Monoisotopic Mass: 426.16132832
• SMILES: N12C(SC([C@H]2C(=O)NCCc2cc(c(cc2)OC)OC)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: COc1cc(CCNC(=O)[C@H]2N3C(SC2(C)C)c2c(C3=O)cccc2)ccc1OC
• InChI: InChI=1S/C23H26N2O4S/c1-23(2)19(25-21(27)15-7-5-6-8-16(15)22(25)30-23)20(26)24-12-11-14-9-10-17(28-3)18(13-14)29-4/h5-10,13,19,22H,11-12H2,1-4H3,(H,24,26)/t19-,22?/m1/s1
• InChIKey: WHXQDEDJMXDVBL-LCQOSCCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC Traditional name: (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Database IDs

• PubChem SID: 164262934
• PubChem CID: 16401749

CALCULATED PROPERTIES

• Acid pKa: 13.198001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.031117
• LogD (pH = 7.4): 3.0311162
• Log P: 3.031117
• Molar Refractivity: 117.4641 cm^3
• Polarizability: 45.347336 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds