2-Piperidin-1-yl-5,6-dihydro-4H-benzothiazol-7-one | C12H16N2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7VSP
FormulaC12H16N2OS
IUPAC InChI Key
AZXUXUWPJMIKQZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H17N2OS/c15-10-6-4-5-9-11(10)16-12(13-9)14-7-2-1-3-8-14/h11H,1-8H2
IUPAC Name
2-piperidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
Common Name2-Piperidin-1-yl-5,6-dihydro-4H-benzothiazol-7-one
Canonical SMILES (Daylight)
O=C1CCC[C]2=C1SC(=[N]=2)N1CCCCC1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID207532
ChemSpider ID536074
ChEMBL ID 1299741
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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