C16H20BrN3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8WZ7
FormulaC16H20BrN3OS
IUPAC InChI Key
DFUCCAVFTXNGRW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H20BrN3OS/c1-16(2,3)14(21)19-6-8-20(9-7-19)15-18-12-5-4-11(17)10-13(12)22-15/h4-5,10H,6-9H2,1-3H3
IUPAC Name
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
Common Name
Canonical SMILES (Daylight)
BrC1=CC=[C]2=[N]=C(SC2=C1)N1CCN(CC1)C(=O)C(C)(C)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575410
ChEMBL ID 1373592
Visibility Public
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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 Time4:13:56 (hh:mm:ss)

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