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

• ChemBase ID: 37592
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: N1(C(=O)CC(c2sc(nn2)N)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(CC1=O)c1nnc(s1)N
• InChI: InChI=1S/C13H14N4OS/c1-8-2-4-10(5-3-8)17-7-9(6-11(17)18)12-15-16-13(14)19-12/h2-5,9H,6-7H2,1H3,(H2,14,16)
• InChIKey: LXFQVUYPLJOOBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07397890
• PubChem SID: 161000899
• PubChem CID: 6494476

CALCULATED PROPERTIES

• Acid pKa: 14.165036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1441216
• LogD (pH = 7.4): 1.1441249
• Log P: 1.144125
• Molar Refractivity: 75.4192 cm^3
• Polarizability: 27.602423 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false