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

• ChemBase ID: 37597
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: N1(C(=O)CC(c2sc(nn2)N)C1)c1cc(c(cc1)C)C
• Canonical SMILES: O=C1CC(CN1c1ccc(c(c1)C)C)c1nnc(s1)N
• InChI: InChI=1S/C14H16N4OS/c1-8-3-4-11(5-9(8)2)18-7-10(6-12(18)19)13-16-17-14(15)20-13/h3-5,10H,6-7H2,1-2H3,(H2,15,17)
• InChIKey: ZVEOICMTFYXDAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028220
• PubChem SID: 161000904
• PubChem CID: 25220582

CALCULATED PROPERTIES

• Acid pKa: 14.165036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.657543
• LogD (pH = 7.4): 1.6575463
• Log P: 1.6575464
• Molar Refractivity: 80.4604 cm^3
• Polarizability: 29.360817 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