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

• ChemBase ID: 204913
• Molecular Formular: C20H26N2O4S
• Molecular Mass: 390.49644
• Monoisotopic Mass: 390.16132832
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NC1CCCC1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NC1CCCC1)(C)C
• InChI: InChI=1S/C20H26N2O4S/c1-20(2)16(17(23)21-11-7-5-6-8-11)22-18(24)14-12(19(22)27-20)9-10-13(25-3)15(14)26-4/h9-11,16,19H,5-8H2,1-4H3,(H,21,23)/t16-,19?/m1/s1
• InChIKey: FZERGOGCRZMSTP-VTBWFHPJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260823
• PubChem CID: 16401243

CALCULATED PROPERTIES

• Acid pKa: 13.039878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3726845
• LogD (pH = 7.4): 2.3726835
• Log P: 2.3726845
• Molar Refractivity: 104.5097 cm^3
• Polarizability: 40.576992 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds