N-[(1-Hydroxycyclopentyl)methyl]-2,1,3-benzothiadiazole-5-carboxamide | C13H15N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XQSL
FormulaC13H15N3O2S
IUPAC InChI Key
UIBPTMLOAMUSOI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H15N3O2S/c17-12(14-8-13(18)5-1-2-6-13)9-3-4-10-11(7-9)16-19-15-10/h3-4,7,18H,1-2,5-6,8H2,(H,14,17)
IUPAC Name
Common NameN-[(1-Hydroxycyclopentyl)methyl]-2,1,3-benzothiadiazole-5-carboxamide
Canonical SMILES (Daylight)
n1snc2c1ccc(c2)C(=O)NCC1(O)CCCC1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299875
ChemSpider ID26300148
ChEMBL ID 3439637
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 Time34 days, 22:59:59 (hh:mm:ss)

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