4-[4-(4,5-Dimethyl-1H-imidazol-1-yl)-1,3-thiazol-2-yl]morpholine | C12H16N4OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UPMN
FormulaC12H16N4OS
IUPAC InChI Key
STDICAWBGJRLCD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H18N4OS/c1-9-10(2)16(8-13-9)11-7-18-12(14-11)15-3-5-17-6-4-15/h8,10H,3-7H2,1-2H3
IUPAC Name
Common Name4-[4-(4,5-Dimethyl-1H-imidazol-1-yl)-1,3-thiazol-2-yl]morpholine
Canonical SMILES (Daylight)
C[C]1=[N]=CN(C=1C)[C]1=CSC(=[N]=1)N1CCOCC1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298937
ChemSpider ID58111482
ChEMBL ID 3323502
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 5:56:12 (hh:mm:ss)

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