N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 645677
• Molecular Formular: C11H15N5OS3
• Molecular Mass: 329.4647
• Monoisotopic Mass: 329.04387313
• SMILES: s1c(nnc1C)SCC(=O)NCCCc1nc(sc1)N
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCCCc1csc(n1)N
• InChI: InChI=1S/C11H15N5OS3/c1-7-15-16-11(20-7)19-6-9(17)13-4-2-3-8-5-18-10(12)14-8/h5H,2-4,6H2,1H3,(H2,12,14)(H,13,17)
• InChIKey: KUHRATHWGJXJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5506616
• LogD (pH = 7.4): 0.6120963
• Log P: 0.6129424
• Molar Refractivity: 83.9401 cm^3
• Polarizability: 31.139524 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.3
• LOG S: -2.65
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 7