N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyanoacetamide

• ChemBase ID: 233148
• Molecular Formular: C16H17N3OS
• Molecular Mass: 299.39068
• Monoisotopic Mass: 299.10923318
• SMILES: c1(nc(cs1)c1ccc(C(C)(C)C)cc1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1scc(n1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H17N3OS/c1-16(2,3)12-6-4-11(5-7-12)13-10-21-15(18-13)19-14(20)8-9-17/h4-7,10H,8H2,1-3H3,(H,18,19,20)
• InChIKey: CISSQWUNYCOLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyanoacetamide
• IUPAC Traditional name: N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyanoacetamide
• Synonyms: N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyanoacetamide

Database IDs

• MDL Number: MFCD03394766
• PubChem SID: 164289058
• PubChem CID: 3858897

CALCULATED PROPERTIES

• Acid pKa: 8.918425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.082143
• LogD (pH = 7.4): 4.0693665
• Log P: 4.0823083
• Molar Refractivity: 84.3562 cm^3
• Polarizability: 32.907112 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.594

Product Information

• Purity: 95%