N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-(pyridin-2-yl)piperazine-1-carboxamide

• ChemBase ID: 483359
• Molecular Formular: C16H16N6O2S
• Molecular Mass: 356.40224
• Monoisotopic Mass: 356.10554478
• SMILES: s1c(nnc1NC(=O)N1CCN(c2ncccc2)CC1)c1occc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)Nc1nnc(s1)c1ccco1
• InChI: InChI=1S/C16H16N6O2S/c23-16(18-15-20-19-14(25-15)12-4-3-11-24-12)22-9-7-21(8-10-22)13-5-1-2-6-17-13/h1-6,11H,7-10H2,(H,18,20,23)
• InChIKey: ZTROQAGHHFWTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-(pyridin-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-(pyridin-2-yl)piperazine-1-carboxamide
• Synonyms: N-[5-(2-furyl)-1,3,4-thiadiazol-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.212477
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1170654
• LogD (pH = 7.4): 1.9415308
• Log P: 1.9841007
• Molar Refractivity: 106.3933 cm^3
• Polarizability: 35.140293 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -2.76
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 3