C15H18N4O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1SU8
FormulaC15H18N4O4S2
IUPAC InChI Key
MWLNWYMENBLJGW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H18N4O4S2/c1-11-6-2-3-7-12(11)23-10-13(20)16-14-17-18-15(24-14)25(21,22)19-8-4-5-9-19/h2-3,6-7H,4-5,8-10H2,1H3,(H,16,17,20)
IUPAC Name
2-(2-methylphenoxy)-N-(5-pyrrolidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1nnc(s1)S(=O)(=O)N1CCCC1)COc1ccccc1C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719554
ChEMBL ID 1332610
Visibility Public
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Format

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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 Time2:38:26 (hh:mm:ss)

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