C18H18N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S6Z9
FormulaC18H18N4O2S
IUPAC InChI Key
RICLEAVEEUNEJP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18N4O2S/c1-22(2)17(24)12-7-9-13(10-8-12)19-16(23)11-25-18-20-14-5-3-4-6-15(14)21-18/h3-10,20H,11H2,1-2H3,(H,19,23)
IUPAC Name
4-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-N,N-dimethylbenzamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1)C(=O)N(C)C)CSC1=[N]=[C]2=CC=CC=C2N1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734418
ChEMBL ID 1704956
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time3:23:43 (hh:mm:ss)

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