5-(1,2-dithiolan-3-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]pentanamide

• ChemBase ID: 227903
• Molecular Formular: C17H23NO3S2
• Molecular Mass: 353.49942
• Monoisotopic Mass: 353.1119356
• SMILES: S1SCCC1CCCCC(=O)NCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CNC(=O)CCCCC1CCSS1
• InChI: InChI=1S/C17H23NO3S2/c1-21-14-8-6-13(7-9-14)16(19)12-18-17(20)5-3-2-4-15-10-11-22-23-15/h6-9,15H,2-5,10-12H2,1H3,(H,18,20)
• InChIKey: TYYLUAWCFFFION-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-dithiolan-3-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]pentanamide
• IUPAC Traditional name: 5-(1,2-dithiolan-3-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]pentanamide

Database IDs

• PubChem SID: 164283813
• PubChem CID: 71755022

CALCULATED PROPERTIES

• Acid pKa: 13.124761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6050637
• LogD (pH = 7.4): 2.6050632
• Log P: 2.605064
• Molar Refractivity: 97.4552 cm^3
• Polarizability: 37.962315 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds