4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)-N-(1,2,3-thiadiazol-5-yl)piperazine-1-carboxamide

• ChemBase ID: 720247
• Molecular Formular: C14H19N5O3S
• Molecular Mass: 337.39736
• Monoisotopic Mass: 337.12086049
• SMILES: C(=O)(Nc1snnc1)N1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)Nc1cnns1
• InChI: InChI=1S/C14H19N5O3S/c20-6-3-11-9-19(14(21)16-13-8-15-17-23-13)5-4-18(11)10-12-2-1-7-22-12/h1-2,7-8,11,20H,3-6,9-10H2,(H,16,21)
• InChIKey: AJVKZXZDYJEFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)-N-(1,2,3-thiadiazol-5-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)-N-(1,2,3-thiadiazol-5-yl)piperazine-1-carboxamide
• Synonyms: 4-(2-furylmethyl)-3-(2-hydroxyethyl)-N-1,2,3-thiadiazol-5-ylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.478281
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8492789
• LogD (pH = 7.4): 0.09188214
• Log P: 0.14096051
• Molar Refractivity: 86.7305 cm^3
• Polarizability: 32.34516 Å^3
• Polar Surface Area: 94.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.45
• LOG S: -2.59
• Polar Surface Area: 94.73 Å^2
• Rotatable Bonds: 5