C17H21N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)842U
FormulaC17H21N3O2S
IUPAC InChI Key
JYRNWKJTIYCWKR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H21N3O2S/c1-13-7-9-20(10-8-13)16(21)12-23-17-19-18-15(22-17)11-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
IUPAC Name
1-(4-methylpiperidin-1-yl)-2-[[5-(phenylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
Common Name
Canonical SMILES (Daylight)
CC1CCN(CC1)C(=O)CSc1nnc(o1)Cc1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801126
ChEMBL ID 1510629
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:50:04 (hh:mm:ss)

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