4-[4-(4,5-Dimethyl-3-thienyl)-1,3-thiazol-2-yl]morpholine | C13H16N2OS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2LLV
FormulaC13H16N2OS2
IUPAC InChI Key
ZOPGIDJDYNNHQK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H17N2OS2/c1-9-10(2)17-7-11(9)12-8-18-13(14-12)15-3-5-16-6-4-15/h7H,3-6,8H2,1-2H3
IUPAC Name
Common Name4-[4-(4,5-Dimethyl-3-thienyl)-1,3-thiazol-2-yl]morpholine
Canonical SMILES (Daylight)
Cc1c(C)scc1[C]1=CSC(=[N]=1)N1CCOCC1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298936
ChemSpider ID58112155
ChEMBL ID 3323485
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 Time1 day, 11:32:12 (hh:mm:ss)

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