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

• ChemBase ID: 207682
• Molecular Formular: C21H22N2O2S
• Molecular Mass: 366.47658
• Monoisotopic Mass: 366.14019895
• SMILES: N12C(=O)c3c([C@@H]1SC[C@H]2C(=O)N[C@@H](CCc1ccccc1)C)cccc3
• Canonical SMILES: C[C@@H](NC(=O)[C@@H]1CS[C@@H]2N1C(=O)c1c2cccc1)CCc1ccccc1
• InChI: InChI=1S/C21H22N2O2S/c1-14(11-12-15-7-3-2-4-8-15)22-19(24)18-13-26-21-17-10-6-5-9-16(17)20(25)23(18)21/h2-10,14,18,21H,11-13H2,1H3,(H,22,24)
• InChIKey: MVBCVRHOBTTXBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263592
• PubChem CID: 5106642

CALCULATED PROPERTIES

• Acid pKa: 13.225586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5621
• LogD (pH = 7.4): 3.5620995
• Log P: 3.5621
• Molar Refractivity: 104.5561 cm^3
• Polarizability: 40.299652 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