2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide

• ChemBase ID: 830543
• Molecular Formular: C12H14N4O2S2
• Molecular Mass: 310.39516
• Monoisotopic Mass: 310.05581771
• SMILES: s1c(nnc1N)SCC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCC(c1ccccc1)O
• InChI: InChI=1S/C12H14N4O2S2/c13-11-15-16-12(20-11)19-7-10(18)14-6-9(17)8-4-2-1-3-5-8/h1-5,9,17H,6-7H2,(H2,13,15)(H,14,18)
• InChIKey: YDWICRLLBPHMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(2-hydroxy-2-phenylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.840209
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5936025
• LogD (pH = 7.4): 0.59360397
• Log P: 0.59360415
• Molar Refractivity: 81.3213 cm^3
• Polarizability: 30.313095 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.03
• LOG S: -2.8
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 6