1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 739949
• Molecular Formular: C19H20N6O2S2
• Molecular Mass: 428.5311
• Monoisotopic Mass: 428.10891591
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CC2)c(nns1)C
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)NC(=O)C1CCN(CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C19H20N6O2S2/c1-11-16(29-24-21-11)19(27)25-8-6-13(7-9-25)17(26)20-15-5-3-4-14(10-15)18-23-22-12(2)28-18/h3-5,10,13H,6-9H2,1-2H3,(H,20,26)
• InChIKey: QVOULURIJBACCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732824
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5540724
• LogD (pH = 7.4): 1.5540788
• Log P: 1.554079
• Molar Refractivity: 125.1361 cm^3
• Polarizability: 42.02734 Å^3
• Polar Surface Area: 100.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.04
• LOG S: -5.66
• Polar Surface Area: 100.97 Å^2
• Rotatable Bonds: 4