(3R)-6,7-dimethoxy-3-(piperidine-1-carbonyl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-5-one

• ChemBase ID: 204285
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)N1CCCCC1)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)N1CCCCC1
• InChI: InChI=1S/C18H22N2O4S/c1-23-13-7-6-11-14(15(13)24-2)17(22)20-12(10-25-18(11)20)16(21)19-8-4-3-5-9-19/h6-7,12,18H,3-5,8-10H2,1-2H3/t12-,18?/m0/s1
• InChIKey: RPIUSMDFIMDROA-RSXQAXDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-6,7-dimethoxy-3-(piperidine-1-carbonyl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-5-one
• IUPAC Traditional name: (3R)-6,7-dimethoxy-3-(piperidine-1-carbonyl)-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindol-5-one

Database IDs

• PubChem SID: 164260195
• PubChem CID: 16401100

CALCULATED PROPERTIES

• Acid pKa: 13.072425
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4465216
• LogD (pH = 7.4): 1.4465207
• Log P: 1.4465216
• Molar Refractivity: 96.1338 cm^3
• Polarizability: 36.907116 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds