C15H21N5OS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IWMK
FormulaC15H21N5OS2
IUPAC InChI Key
CPJGFGMRWWUAHN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H21N5OS2/c1-4-20(5-2)12-7-6-11(8-10(12)3)17-13(21)9-22-15-19-18-14(16)23-15/h6-8H,4-5,9H2,1-3H3,(H2,16,18)(H,17,21)
IUPAC Name
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-diethylamino-3-methylphenyl)acetamide
Common Name
Canonical SMILES (Daylight)
CCN(c1ccc(cc1C)NC(=O)CSc1nnc(s1)N)CC
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805219
ChEMBL ID 1595238
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:58:06 (hh:mm:ss)

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