N-{[5-(Methoxymethyl)-1,2,4-oxadiazol-3-yl]methyltetrahydro-2H-thiopyran-4-amine | C10H17N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UKCL
FormulaC10H17N3O2S
IUPAC InChI Key
JZEULOWQBLKICS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H17N3O2S/c1-14-7-10-12-9(13-15-10)6-11-8-2-4-16-5-3-8/h8,11H,2-7H2,1H3
IUPAC Name
Common NameN-{[5-(Methoxymethyl)-1,2,4-oxadiazol-3-yl]methyltetrahydro-2H-thiopyran-4-amine
Canonical SMILES (Daylight)
COCC1=[N]=[C](=NO1)CNC1CCSCC1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID262380
ChemSpider ID29589172
ChEMBL ID 3486463
Visibility Public
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1H NMR Spectrum

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QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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