N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 832004
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(c(nns1)C)C(=O)NCCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1snnc1C)NCCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H22N4O2S/c1-12-15(23-19-18-12)16(21)17-7-6-13-4-2-8-20(10-13)11-14-5-3-9-22-14/h3,5,9,13H,2,4,6-8,10-11H2,1H3,(H,17,21)
• InChIKey: FJYGAROSNUDTPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• Synonyms: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.522172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4354453
• LogD (pH = 7.4): 0.25758576
• Log P: 1.4928193
• Molar Refractivity: 90.5803 cm^3
• Polarizability: 33.908123 Å^3
• Polar Surface Area: 71.26 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: 1.71
• LOG S: -3.1
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6