N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide | C13H13N3O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DXDI
FormulaC13H13N3O3S
IUPAC InChI Key
WOZJKNCFIBIRNS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H13N3O3S/c17-11(15-12-14-6-8-20-12)5-7-16-9-3-1-2-4-10(9)19-13(16)18/h1-4H,5-8H2,(H,14,15,17)
IUPAC Name
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
Common NameN-(4,5-Dihydro-1,3-thiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide
Canonical SMILES (Daylight)
O=C(NC1=NCCS1)CCn1c(=O)oc2c1cccc2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248067
ChemSpider ID2415282
ChEMBL ID 1575026
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) >500 500 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time2 days, 10:58:18 (hh:mm:ss)

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