N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 864817
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: c1(sc(nn1)N)C(NC(=O)C(N1CCOCC1)c1cnccc1)(C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C16H22N6O2S/c1-16(2,14-20-21-15(17)25-14)19-13(23)12(11-4-3-5-18-10-11)22-6-8-24-9-7-22/h3-5,10,12H,6-9H2,1-2H3,(H2,17,21)(H,19,23)
• InChIKey: YXHQEWZIMDTFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.90097
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.022977449
• LogD (pH = 7.4): 0.014177538
• Log P: 0.014682584
• Molar Refractivity: 96.7188 cm^3
• Polarizability: 36.405293 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.09
• LOG S: -1.93
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 5