C14H22N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0G50
FormulaC14H22N4O2S
IUPAC InChI Key
UBXZRZQSSLLBSV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H22N4O2S/c1-2-5-13-17-18-14(21-13)16-12(20)9-8-11(19)15-10-6-3-4-7-10/h10H,2-9H2,1H3,(H,15,19)(H,16,18,20)
IUPAC Name
N-cyclopentyl-N'-(5-propyl-1,3,4-thiadiazol-2-yl)butanediamide
Common Name
Canonical SMILES (Daylight)
CCCc1nnc(s1)NC(=O)CCC(=O)NC1CCCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734374
ChEMBL ID 1704000
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:02:02 (hh:mm:ss)

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