N-[(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]furan-2-carboxamide

• ChemBase ID: 455989
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: s1c(nnc1C)SCC(=O)N1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccco1)CSc1nnc(s1)C
• InChI: InChI=1S/C16H20N4O3S2/c1-11-18-19-16(25-11)24-10-14(21)20-6-2-4-12(9-20)8-17-15(22)13-5-3-7-23-13/h3,5,7,12H,2,4,6,8-10H2,1H3,(H,17,22)
• InChIKey: VYVHQGDDLZFNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]furan-2-carboxamide
• Synonyms: N-[(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}piperidin-3-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43748337
• LogD (pH = 7.4): 0.43748555
• Log P: 0.43748567
• Molar Refractivity: 98.5161 cm^3
• Polarizability: 36.72676 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.39
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6