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

• ChemBase ID: 198435
• Molecular Formular: C17H27NO2S
• Molecular Mass: 309.46678
• Monoisotopic Mass: 309.17625011
• SMILES: c1(C(=O)NCCC2(CC(OCC2)(C)C)C(C)C)sccc1
• Canonical SMILES: CC(C1(CCNC(=O)c2cccs2)CCOC(C1)(C)C)C
• InChI: InChI=1S/C17H27NO2S/c1-13(2)17(8-10-20-16(3,4)12-17)7-9-18-15(19)14-6-5-11-21-14/h5-6,11,13H,7-10,12H2,1-4H3,(H,18,19)
• InChIKey: SFAMBPYBOIWAJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254345
• PubChem CID: 3739463

CALCULATED PROPERTIES

• Acid pKa: 14.160312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4776318
• LogD (pH = 7.4): 3.4776318
• Log P: 3.4776318
• Molar Refractivity: 87.5762 cm^3
• Polarizability: 33.892548 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds