3-Cyano-N-(2-furylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide | C16H12N4O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)850N
FormulaC16H12N4O2S
IUPAC InChI Key
CZPYPURPELCQAJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12N4O2S/c1-11-18-19-16(23-11)20(10-14-6-3-7-22-14)15(21)13-5-2-4-12(8-13)9-17/h2-8H,10H2,1H3
IUPAC Name
3-cyano-N-(furan-2-ylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
Common Name3-Cyano-N-(2-furylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
Canonical SMILES (Daylight)
Cc1nnc(s1)N(C(=O)c1cc(ccc1)C#N)Cc1occc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323783
ChemSpider ID564310
ChEMBL ID 1418438
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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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) 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 Time2 days, 0:40:15 (hh:mm:ss)

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