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

• ChemBase ID: 207296
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: N12C(SC([C@H]2C(=O)NCCC(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC(CCNC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C18H24N2O2S/c1-11(2)9-10-19-15(21)14-18(3,4)23-17-13-8-6-5-7-12(13)16(22)20(14)17/h5-8,11,14,17H,9-10H2,1-4H3,(H,19,21)/t14-,17?/m1/s1
• InChIKey: SMIURWTZFFLYHD-XPCCGILXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263206
• PubChem CID: 16401816

CALCULATED PROPERTIES

• Acid pKa: 13.202016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9442432
• LogD (pH = 7.4): 2.9442427
• Log P: 2.9442434
• Molar Refractivity: 93.5923 cm^3
• Polarizability: 36.23372 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds