1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 689221
• Molecular Formular: C16H20N6O2S2
• Molecular Mass: 392.499
• Monoisotopic Mass: 392.10891591
• SMILES: s1c(nnc1N)SCC(=O)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: Nc1nnc(s1)SCC(=O)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C16H20N6O2S2/c17-15-20-21-16(26-15)25-10-13(23)22-7-4-11(5-8-22)14(24)19-9-12-3-1-2-6-18-12/h1-3,6,11H,4-5,7-10H2,(H2,17,20)(H,19,24)
• InChIKey: WHZKIDVZTPJCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2363405
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.21672541
• LogD (pH = 7.4): -0.1989728
• Log P: -0.1987413
• Molar Refractivity: 102.6772 cm^3
• Polarizability: 38.50917 Å^3
• Polar Surface Area: 114.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.74
• LOG S: -0.58
• Polar Surface Area: 114.1 Å^2
• Rotatable Bonds: 6