RefMet Compound Details

MW structure49709 (View MW Metabolite Database details)
RefMet nameTiapride
Systematic nameN-[2-(diethylamino)ethyl]-5-methanesulfonyl-2-methoxybenzene-1-carboximidic acid
SMILESCCN(CC)CCN=C(c1cc(ccc1OC)S(=O)(=O)C)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass328.145678 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC15H24N2O4SView other entries in RefMet with this formula
InChIInChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)
InChIKeyJTVPZMFULRWINT-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassBenzamides
Sub ClassBenzamides
Pubchem CID5467
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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