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

• ChemBase ID: 395473
• Molecular Formular: C15H21N5OS2
• Molecular Mass: 351.49014
• Monoisotopic Mass: 351.11875232
• SMILES: s1c(nnc1N)SCC(=O)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)CSc1nnc(s1)N)C)c1cccnc1
• InChI: InChI=1S/C15H21N5OS2/c1-3-4-7-12(11-6-5-8-17-9-11)20(2)13(21)10-22-15-19-18-14(16)23-15/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H2,16,18)
• InChIKey: HVSLXPVRJBFAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450415
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.989569
• LogD (pH = 7.4): 2.0572243
• Log P: 2.0581775
• Molar Refractivity: 96.2434 cm^3
• Polarizability: 36.11996 Å^3
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -1.59
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 8