C17H21N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7ZWW
FormulaC17H21N3O2S
IUPAC InChI Key
SJYTYAVRKYMPIQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H21N3O2S/c1-2-22-13-4-3-5-14-15(13)18-17(23-14)20-10-8-19(9-11-20)16(21)12-6-7-12/h3-5,12H,2,6-11H2,1H3
IUPAC Name
cyclopropyl-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
Common Name
Canonical SMILES (Daylight)
CCOC1=CC=CC2=[C]1=[N]=C(S2)N1CCN(CC1)C(=O)C1CC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805110
ChEMBL ID 1592849
Visibility Public
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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 Time4:46:06 (hh:mm:ss)

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