2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 420339
• Molecular Formular: C11H13N5OS2
• Molecular Mass: 295.38382
• Monoisotopic Mass: 295.05615206
• SMILES: N1(C(=O)Cc2sc(nn2)N)C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)Cc1nnc(s1)N
• InChI: InChI=1S/C11H13N5OS2/c12-11-15-14-8(19-11)6-9(17)16-4-1-2-7(16)10-13-3-5-18-10/h3,5,7H,1-2,4,6H2,(H2,12,15)
• InChIKey: UPWODIWLTQXQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 5-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]ethyl}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154537
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33333674
• LogD (pH = 7.4): 0.33350256
• Log P: 0.33350474
• Molar Refractivity: 74.3976 cm^3
• Polarizability: 27.43033 Å^3
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -2.97
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 3