C18H17N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LEAD
FormulaC18H17N3O4S
IUPAC InChI Key
NOBASADKKNHVEI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N3O4S/c1-23-14-8-13(9-15(10-14)24-2)19-16(22)11-26-18-20-17(21-25-18)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,19,22)
IUPAC Name
N-(3,5-dimethoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]acetamide
Common Name
Canonical SMILES (Daylight)
COc1cc(NC(=O)CSC2=[N]=[C](=NO2)c2ccccc2)cc(c1)OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734333
ChEMBL ID 1703150
Visibility Public
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Format

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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:38:06 (hh:mm:ss)

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