3-(4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 437152
• Molecular Formular: C15H20N4O3S2
• Molecular Mass: 368.4743
• Monoisotopic Mass: 368.09768252
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3nc(no3)c3sccc3)CC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)N1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C15H20N4O3S2/c20-24(21)9-3-12(11-24)19-6-4-18(5-7-19)10-14-16-15(17-22-14)13-2-1-8-23-13/h1-2,8,12H,3-7,9-11H2
• InChIKey: JBUATTCVCJUWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-4-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.12254178
• LogD (pH = 7.4): 0.5509192
• Log P: 0.5603349
• Molar Refractivity: 103.4459 cm^3
• Polarizability: 36.80223 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.2
• LOG S: 0.19
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4