C20H16FN3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R6A4
FormulaC20H16FN3O2S
IUPAC InChI Key
QVASRMBYZRYDBG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H16FN3O2S/c1-24(12-19-22-8-9-27-19)20(25)14-6-7-16-17(10-14)26-18(23-16)11-13-4-2-3-5-15(13)21/h2-10H,11-12H2,1H3
IUPAC Name
2-[(2-fluorophenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
Common Name
Canonical SMILES (Daylight)
CN(C(=O)C1=CC=[C]2=[N]=C(OC2=C1)Cc1ccccc1F)CC1=[N]=[CH]=CS1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734329
ChEMBL ID 1703101
Visibility Public
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Format

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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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Data

Current Processing StateCompleted
Total Processing Time2:24:23 (hh:mm:ss)

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