3-[(4-aminophenyl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide

• ChemBase ID: 36133
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: c1(noc(c1)C)NC(=O)CCSc1ccc(N)cc1
• Canonical SMILES: O=C(Nc1noc(c1)C)CCSc1ccc(cc1)N
• InChI: InChI=1S/C13H15N3O2S/c1-9-8-12(16-18-9)15-13(17)6-7-19-11-4-2-10(14)3-5-11/h2-5,8H,6-7,14H2,1H3,(H,15,16,17)
• InChIKey: KROWEHHJBOCNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminophenyl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
• IUPAC Traditional name: 3-[(4-aminophenyl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
• Synonyms: 3-[(4-Aminophenyl)thio]-N-(5-methylisoxazol-3-yl)-propanamide

Database IDs

• MDL Number: MFCD09669476
• PubChem SID: 160999440
• PubChem CID: 19059119

CALCULATED PROPERTIES

• Acid pKa: 11.24717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.94887
• LogD (pH = 7.4): 1.9762019
• Log P: 1.9766213
• Molar Refractivity: 79.533 cm^3
• Polarizability: 28.59292 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false