N-{2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}thiophene-2-carboxamide

• ChemBase ID: 197670
• Molecular Formular: C22H29NO2S
• Molecular Mass: 371.53616
• Monoisotopic Mass: 371.19190017
• SMILES: c1(C(=O)NCCC2(CC(OCC2)C(C)C)c2ccc(cc2)C)sccc1
• Canonical SMILES: CC(C1OCCC(C1)(CCNC(=O)c1cccs1)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H29NO2S/c1-16(2)19-15-22(11-13-25-19,18-8-6-17(3)7-9-18)10-12-23-21(24)20-5-4-14-26-20/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,23,24)
• InChIKey: LUQWEIGNVATRAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{2-[2-isopropyl-4-(4-methylphenyl)oxan-4-yl]ethyl}thiophene-2-carboxamide

Database IDs

• PubChem SID: 164253580
• PubChem CID: 5181665

CALCULATED PROPERTIES

• Acid pKa: 14.160152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.000188
• LogD (pH = 7.4): 5.000188
• Log P: 5.000188
• Molar Refractivity: 107.9202 cm^3
• Polarizability: 41.562553 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds