1-(1,1-dioxo-1λ6-thiolan-3-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 622191
• Molecular Formular: C16H26N4O3S2
• Molecular Mass: 386.53264
• Monoisotopic Mass: 386.14463271
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)NCc3c(nns3)C(C)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCS(=O)(=O)C1)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H26N4O3S2/c1-11(2)15-14(24-19-18-15)9-17-16(21)12-3-6-20(7-4-12)13-5-8-25(22,23)10-13/h11-13H,3-10H2,1-2H3,(H,17,21)
• InChIKey: FRKGVKMRFAUIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673251
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2854142
• LogD (pH = 7.4): 0.11747841
• Log P: 0.28063962
• Molar Refractivity: 98.1275 cm^3
• Polarizability: 38.503704 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.13
• LOG S: -3.44
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5