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

• ChemBase ID: 843356
• Molecular Formular: C19H19N5O2S2
• Molecular Mass: 413.51646
• Monoisotopic Mass: 413.09801687
• SMILES: N1(C(=O)c2ncsc2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1cscn1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H19N5O2S2/c1-12-22-23-18(28-12)13-5-4-6-14(9-13)21-17(25)16-7-2-3-8-24(16)19(26)15-10-27-11-20-15/h4-6,9-11,16H,2-3,7-8H2,1H3,(H,21,25)
• InChIKey: NSGFLPOCFWQFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.075071
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2133632
• LogD (pH = 7.4): 2.2133691
• Log P: 2.21337
• Molar Refractivity: 120.8889 cm^3
• Polarizability: 41.08114 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.71
• LOG S: -5.47
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 4