N-[2-(Methylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole-3-carboxamide | C14H14N2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JDP3
FormulaC14H14N2O2S
IUPAC InChI Key
PFTVWYPBAGVJLZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14N2O2S/c1-19-12-8-3-2-6-10(12)15-14(17)13-9-5-4-7-11(9)18-16-13/h2-3,6,8H,4-5,7H2,1H3,(H,15,17)
IUPAC Name
N-(2-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole-3-carboxamide
Common NameN-[2-(Methylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole-3-carboxamide
Canonical SMILES (Daylight)
CSc1ccccc1NC(=O)c1noc2c1CCC2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248159
ChemSpider ID2489887
ChEMBL ID 1578546
Visibility Public
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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:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 19:39:46 (hh:mm:ss)

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