C15H18N4O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y2JG
FormulaC15H18N4O4S2
IUPAC InChI Key
COVIKJJEBYZNBD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H18N4O4S2/c1-22-8-7-16-14-18-19-15(25-14)24-9-12(20)17-13(21)10-5-3-4-6-11(10)23-2/h3-6H,7-9H2,1-2H3,(H,16,18)(H,17,20,21)
IUPAC Name
2-methoxy-N-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
Common Name
Canonical SMILES (Daylight)
COCCNc1nnc(s1)SCC(=O)NC(=O)c1ccccc1OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719509
ChEMBL ID 1331675
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:58:23 (hh:mm:ss)

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