N-[5-(1,3-Benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]butanamide | C13H13N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DXG6
FormulaC13H13N3O3S
IUPAC InChI Key
VSQWMMUDBUEUKV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H13N3O3S/c1-2-3-11(17)14-13-16-15-12(20-13)8-4-5-9-10(6-8)19-7-18-9/h4-6H,2-3,7H2,1H3,(H,14,16,17)
IUPAC Name
Common NameN-[5-(1,3-Benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]butanamide
Canonical SMILES (Daylight)
CCCC(=O)Nc1nnc(s1)c1ccc2c(c1)OCO2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID245078
ChemSpider ID1432171
ChEMBL ID 1454273
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Hessian Based:

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Data

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

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