C17H18N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LMJQ
FormulaC17H18N4O3S
IUPAC InChI Key
BEXVXJDFZUJJGH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18N4O3S/c1-12-8-15(19-16(22)9-14-5-3-7-25-14)20-21(12)11-17(23)18-10-13-4-2-6-24-13/h2-8H,9-11H2,1H3,(H,18,23)(H,19,20,22)
IUPAC Name
N-(furan-2-ylmethyl)-2-[5-methyl-3-[(2-thiophen-2-ylacetyl)amino]pyrazol-1-yl]acetamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1cc(n(n1)CC(=O)NCc1ccco1)C)Cc1cccs1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719544
ChEMBL ID 1332472
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:08:23 (hh:mm:ss)

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