C18H17N3O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GXFW
FormulaC18H17N3O3S2
IUPAC InChI Key
IXHOSLGXWSJSKW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N3O3S2/c1-25-15-10-6-5-9-14(15)19-16(22)12-26-18-21-20-17(24-18)11-23-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,22)
IUPAC Name
N-(2-methylsulfanylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
Common Name
Canonical SMILES (Daylight)
CSc1ccccc1NC(=O)CSc1nnc(o1)COc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734305
ChEMBL ID 1702627
Visibility Public
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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:54:43 (hh:mm:ss)

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