C16H16F2N4O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VQ40
FormulaC16H16F2N4O2S2
IUPAC InChI Key
XPWFEMJGQBGTLD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16F2N4O2S2/c17-9-5-6-11(12(18)7-9)14(24)20-15-21-22-16(26-15)25-8-13(23)19-10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,19,23)(H,20,21,24)
IUPAC Name
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
Common Name
Canonical SMILES (Daylight)
O=C(NC1CCCC1)CSc1nnc(s1)NC(=O)c1ccc(cc1F)F
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572470
ChEMBL ID 1307315
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time2:54:22 (hh:mm:ss)

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