C20H22N2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1CV9
FormulaC20H22N2OS
IUPAC InChI Key
NYGJSOZILCTIIJ-PVGDPBLGSA-N
IUPAC InChI
InChI=1S/C20H22N2OS/c23-18(16-4-2-1-3-5-16)22-19-21-17(12-24-19)20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,12-15H,6-11H2,(H,22,23)/t13-,14+,15-,20-
IUPAC Name
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzamide
Common Name
Canonical SMILES (Daylight)
O=C(c1ccccc1)NC1=[N]=[C](=CS1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960709
ChEMBL ID 3394608
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:02:06 (hh:mm:ss)

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