2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 632528
• Molecular Formular: C14H14N6O2S2
• Molecular Mass: 362.42996
• Monoisotopic Mass: 362.06196572
• SMILES: s1c(nnc1NC(=O)N1C(c2nonc2C)CCC1)c1sccc1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)Nc1nnc(s1)c1cccs1
• InChI: InChI=1S/C14H14N6O2S2/c1-8-11(19-22-18-8)9-4-2-6-20(9)14(21)15-13-17-16-12(24-13)10-5-3-7-23-10/h3,5,7,9H,2,4,6H2,1H3,(H,15,17,21)
• InChIKey: LTFDHQACGFQPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
• Synonyms: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.224777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7298836
• LogD (pH = 7.4): 1.7292742
• Log P: 1.7298914
• Molar Refractivity: 102.5259 cm^3
• Polarizability: 33.671543 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -3.47
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 3