N-(2,6-diethylphenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 250767
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: c1(N(c2c(cccc2CC)CC)C(=O)C)nc(cs1)C=O
• Canonical SMILES: CCc1cccc(c1N(c1scc(n1)C=O)C(=O)C)CC
• InChI: InChI=1S/C16H18N2O2S/c1-4-12-7-6-8-13(5-2)15(12)18(11(3)20)16-17-14(9-19)10-21-16/h6-10H,4-5H2,1-3H3
• InChIKey: WJQHKMYBFPUYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-diethylphenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: N-(2,6-diethylphenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
• Synonyms: N-(2,6-diethylphenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD07686075
• PubChem SID: 164306677
• PubChem CID: 7131467

CALCULATED PROPERTIES

• Acid pKa: 19.32225
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.379049
• LogD (pH = 7.4): 4.379049
• Log P: 4.379049
• Molar Refractivity: 83.9794 cm^3
• Polarizability: 31.704044 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.005

Product Information

• Purity: 95%