C15H19N3O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VATA
FormulaC15H19N3O3S2
IUPAC InChI Key
FJTBQSKKCBDWIU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H19N3O3S2/c1-2-6-14-17-18-15(22-14)16-13(19)9-10-23(20,21)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,16,18,19)
IUPAC Name
3-(phenylmethylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
Common Name
Canonical SMILES (Daylight)
CCCc1nnc(s1)NC(=O)CCS(=O)(=O)Cc1ccccc1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575420
ChEMBL ID 1373784
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:15:42 (hh:mm:ss)

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