N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 597990
• Molecular Formular: C20H29N5O2S
• Molecular Mass: 403.54156
• Monoisotopic Mass: 403.20419619
• SMILES: s1c(nnc1CNC(=O)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1)N
• Canonical SMILES: Nc1nnc(s1)CNC(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C20H29N5O2S/c1-20(2,3)13-25-9-7-15(8-10-25)27-16-6-4-5-14(11-16)18(26)22-12-17-23-24-19(21)28-17/h4-6,11,15H,7-10,12-13H2,1-3H3,(H2,21,24)(H,22,26)
• InChIKey: HXEIJIXFQYMCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898087
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3353058
• LogD (pH = 7.4): 0.13342687
• Log P: 1.9670107
• Molar Refractivity: 113.5342 cm^3
• Polarizability: 42.553204 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.4
• LOG S: -4.19
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 7