5-cyano-2-methyl-N-phenyl-4-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1-carboxamide

• ChemBase ID: 242298
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: C1(=C(NC(=C(C21CCCCC2)C#N)S)C)C(=O)Nc1ccccc1
• Canonical SMILES: N#CC1=C(S)NC(=C(C21CCCCC2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C19H21N3OS/c1-13-16(17(23)22-14-8-4-2-5-9-14)19(10-6-3-7-11-19)15(12-20)18(24)21-13/h2,4-5,8-9,21,24H,3,6-7,10-11H2,1H3,(H,22,23)
• InChIKey: JUTVYLYWKQBDJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-2-methyl-N-phenyl-4-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1-carboxamide
• IUPAC Traditional name: 5-cyano-2-methyl-N-phenyl-4-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1-carboxamide
• Synonyms: 5-cyano-4-mercapto-2-methyl-N-phenyl-3-azaspiro[5.5]undeca-1,4-diene-1-carboxamide

Database IDs

• MDL Number: MFCD06370766
• PubChem SID: 164298208
• PubChem CID: 4961645

CALCULATED PROPERTIES

• Acid pKa: 7.4425263
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.5268772
• LogD (pH = 7.4): 3.2786114
• Log P: 3.5314524
• Molar Refractivity: 110.5257 cm^3
• Polarizability: 37.578625 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 4.194

Product Information

• Purity: 95%