N-[4-({[(4-tert-butylphenyl)formamido]methanethioyl}amino)phenyl]acetamide

• ChemBase ID: 312882
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c1c(ccc(c1)C(=O)NC(=S)Nc1ccc(cc1)NC(=O)C)C(C)(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)NC(=S)NC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H23N3O2S/c1-13(24)21-16-9-11-17(12-10-16)22-19(26)23-18(25)14-5-7-15(8-6-14)20(2,3)4/h5-12H,1-4H3,(H,21,24)(H2,22,23,25,26)
• InChIKey: WOWJIWFCOPZFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[(4-tert-butylphenyl)formamido]methanethioyl}amino)phenyl]acetamide
• IUPAC Traditional name: N-[4-({[(4-tert-butylphenyl)formamido]methanethioyl}amino)phenyl]acetamide
• Synonyms: Tenovin-1

Database IDs

• CAS Number: 380315-80-0

CALCULATED PROPERTIES

• Acid pKa: 5.5132155
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 4.1188498
• LogD (pH = 7.4): 3.185208
• Log P: 4.3928294
• Molar Refractivity: 111.3539 cm^3
• Polarizability: 41.333813 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: p53

Product Information

• Salt Data: Free Base