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

• ChemBase ID: 206439
• Molecular Formular: C23H26N2O2S
• Molecular Mass: 394.52974
• Monoisotopic Mass: 394.17149908
• SMILES: N12C(SC([C@H]2C(=O)NC(CCc2ccccc2)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC(NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)CCc1ccccc1
• InChI: InChI=1S/C23H26N2O2S/c1-15(13-14-16-9-5-4-6-10-16)24-20(26)19-23(2,3)28-22-18-12-8-7-11-17(18)21(27)25(19)22/h4-12,15,19,22H,13-14H2,1-3H3,(H,24,26)/t15?,19-,22?/m1/s1
• InChIKey: YOWKGUXERKPEFS-JOXBDYEASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262349
• PubChem CID: 16401606

CALCULATED PROPERTIES

• Acid pKa: 13.2012615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.207603
• LogD (pH = 7.4): 4.2076025
• Log P: 4.2076035
• Molar Refractivity: 113.5575 cm^3
• Polarizability: 43.98669 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds