2-[(1-Ethyl-1H-tetrazol-5-yl)sulfanyl]-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)acetamide | C10H15N7OS2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XBAZ
FormulaC10H15N7OS2
IUPAC InChI Key
IBRNSDVPPYDZDL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H15N7OS2/c1-4-17-10(14-15-16-17)19-5-7(18)11-9-13-12-8(20-9)6(2)3/h6H,4-5H2,1-3H3,(H,11,13,18)
IUPAC Name
2-(1-ethyltetrazol-5-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
Common Name2-[(1-Ethyl-1H-tetrazol-5-yl)sulfanyl]-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)acetamide
Canonical SMILES (Daylight)
CCn1nnnc1SCC(=O)Nc1nnc(s1)C(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323278
ChemSpider ID565713
ChEMBL ID 1405815
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 0:54:09 (hh:mm:ss)

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