N-[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl]thiophene-2-carboxamide

• ChemBase ID: 199214
• Molecular Formular: C18H29NO2S
• Molecular Mass: 323.49336
• Monoisotopic Mass: 323.19190017
• SMILES: c1(C(=O)NCCC(C2CC(OCC2)(C)C)C(C)C)sccc1
• Canonical SMILES: CC(C(C1CCOC(C1)(C)C)CCNC(=O)c1cccs1)C
• InChI: InChI=1S/C18H29NO2S/c1-13(2)15(14-8-10-21-18(3,4)12-14)7-9-19-17(20)16-6-5-11-22-16/h5-6,11,13-15H,7-10,12H2,1-4H3,(H,19,20)
• InChIKey: MFCOUHMZEYYAKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl]thiophene-2-carboxamide

Database IDs

• PubChem SID: 164255124
• PubChem CID: 4341349

CALCULATED PROPERTIES

• Acid pKa: 14.160454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9091725
• LogD (pH = 7.4): 3.9091725
• Log P: 3.9091725
• Molar Refractivity: 92.2507 cm^3
• Polarizability: 35.732086 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds