2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 219474
• Molecular Formular: C22H24N2O5S
• Molecular Mass: 428.50136
• Monoisotopic Mass: 428.14059288
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)NCc1sccc1
• Canonical SMILES: O=C(NCc1cccs1)COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H24N2O5S/c1-15(25)24-8-6-22(7-9-24)12-19(26)18-5-4-16(11-20(18)29-22)28-14-21(27)23-13-17-3-2-10-30-17/h2-5,10-11H,6-9,12-14H2,1H3,(H,23,27)
• InChIKey: QKRBOPKTGRKDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(thiophen-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164275384
• PubChem CID: 16409381

CALCULATED PROPERTIES

• Acid pKa: 13.033343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8634323
• LogD (pH = 7.4): 0.8634321
• Log P: 0.863433
• Molar Refractivity: 111.4454 cm^3
• Polarizability: 43.10535 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds