4-(5-amino-1,3,4-thiadiazol-2-yl)-1-(2-ethylphenyl)pyrrolidin-2-one

• ChemBase ID: 58307
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: N1(C(=O)CC(c2sc(nn2)N)C1)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1N1CC(CC1=O)c1nnc(s1)N
• InChI: InChI=1S/C14H16N4OS/c1-2-9-5-3-4-6-11(9)18-8-10(7-12(18)19)13-16-17-14(15)20-13/h3-6,10H,2,7-8H2,1H3,(H2,15,17)
• InChIKey: JDOILJKAJWDJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-1,3,4-thiadiazol-2-yl)-1-(2-ethylphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(5-amino-1,3,4-thiadiazol-2-yl)-1-(2-ethylphenyl)pyrrolidin-2-one
• Synonyms: 4-(5-Amino-1,3,4-thiadiazol-2-yl)-1-(2-ethylphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD15146454
• PubChem SID: 162063070
• PubChem CID: 46318323

CALCULATED PROPERTIES

• Acid pKa: 14.165036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5886903
• LogD (pH = 7.4): 1.5886935
• Log P: 1.5886936
• Molar Refractivity: 80.0202 cm^3
• Polarizability: 29.435837 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false