N3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 366441
• Molecular Formular: C14H23N5O2S
• Molecular Mass: 325.42972
• Monoisotopic Mass: 325.157246
• SMILES: C(=O)(N1CC(C(=O)NCc2nnc(s2)CC)CCC1)N(C)C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C14H23N5O2S/c1-4-11-16-17-12(22-11)8-15-13(20)10-6-5-7-19(9-10)14(21)18(2)3/h10H,4-9H2,1-3H3,(H,15,20)
• InChIKey: VUQVWEKUYSDMPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.134234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42709383
• LogD (pH = 7.4): -0.42709255
• Log P: -0.4270918
• Molar Refractivity: 86.0146 cm^3
• Polarizability: 32.184814 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.05
• LOG S: -2.84
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4