N-(1,2-Oxazol-3-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide | C14H16N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6HXV
FormulaC14H16N2O2S
IUPAC InChI Key
OVJKSYILENMGJN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H16N2O2S/c17-14(15-13-7-8-18-16-13)12-9-10-5-3-1-2-4-6-11(10)19-12/h7-9H,1-6H2,(H,15,16,17)
IUPAC Name
N-(1,2-oxazol-3-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]thiophene-2-carboxamide
Common NameN-(1,2-Oxazol-3-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
Canonical SMILES (Daylight)
c1conc1NC(=O)c1cc2c(s1)CCCCCC2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323331
ChemSpider ID2243453
ChEMBL ID 1407088
Visibility Public
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Processing Information

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 Time23:39:36 (hh:mm:ss)

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