C17H19N7O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9X8D
FormulaC17H19N7O2S2
IUPAC InChI Key
DTTHMXUNZHLBNP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19N7O2S2/c1-28(25,26)24-6-4-23(5-7-24)14-2-3-20-16(8-14)22-17-21-11-15(27-17)13-9-18-12-19-10-13/h2-3,8-12,22H,4-7H2,1H3
IUPAC Name
4-(4-methylsulfonylpiperazin-1-yl)-N-(5-pyrimidin-5-yl-1,3-thiazol-2-yl)pyridin-2-amine
Common Name
Canonical SMILES (Daylight)
CS(=O)(=O)N1CCN(CC1)C1=CC=[N]=[C](=C1)NC1=[N]=[CH]=C(S1)C1=[CH]=[N]=[CH]=[N]=C1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016782
ChEMBL ID 2011336
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 Time2:18:47 (hh:mm:ss)

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