C16H19ClN4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0KHB
FormulaC16H19ClN4O2S
IUPAC InChI Key
HUIDTNDWKGKPOK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H19ClN4O2S/c1-10(2)9-14-20-21-16(24-14)19-13(22)7-8-18-15(23)11-5-3-4-6-12(11)17/h3-6,10H,7-9H2,1-2H3,(H,18,23)(H,19,21,22)
IUPAC Name
2-chloro-N-[3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
Common Name
Canonical SMILES (Daylight)
CC(Cc1nnc(s1)NC(=O)CCNC(=O)c1ccccc1Cl)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719487
ChEMBL ID 1331365
Visibility Public
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NMR Parameters

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 Time2:28:04 (hh:mm:ss)

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