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

• ChemBase ID: 626829
• Molecular Formular: C11H15N5OS3
• Molecular Mass: 329.4647
• Monoisotopic Mass: 329.04387313
• SMILES: s1c(nnc1N)SCC(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCCc1scnc1C
• InChI: InChI=1S/C11H15N5OS3/c1-7-8(19-6-14-7)3-2-4-13-9(17)5-18-11-16-15-10(12)20-11/h6H,2-5H2,1H3,(H2,12,15)(H,13,17)
• InChIKey: QGBSDRZOEVEPHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.130136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8794334
• LogD (pH = 7.4): 0.879767
• Log P: 0.8797713
• Molar Refractivity: 84.4528 cm^3
• Polarizability: 31.137495 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: 1.05
• LOG S: -2.5
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 7