1-[4-[[(5-methyl-7-oxo-4H-isothiazolo[4,3-d]pyrimidin-3-yl)-oxomethyl]amino]phenyl]-3-piperidinecarboxylic acid ethyl ester

Properties Image MNX_ID MNXM341085 reference chebi:109040 formula C21H23N5O4S global charge 0 mol weight 441.513 InChIKey SOMRSGZDUWXXCH-UHFFFAOYSA-N InChI InChI=1S/C21H23N5O4S/c1-3-30-21(29)13-5-4-10-26(11-13)15-8-6-14(7-9-15)24-20(28)18-16-17(25-31-18)19(27)23-12(2)22-16/h6-9,13H,3-5,10-11H2,1-2H3,(H,24,28)(H,22,23,27) SMILES CCOC(=O)C1CCCN(C2=CC=C(NC(=O)C3=C4NC(C)=NC(=O)C4=NS3)C=C2)C1 MNX internals InChI (mnx) InChI=1/C21H23N5O4S/c1-3-30-21(29)13-5-4-10-26(11-13)15-8-6-14(7-9-15)24-20(28)18-16-17(25-31-18)19(27)23-12(2)22-16/h6-9,13H,3-5,10-11H2,1-2H3,(H,24,28)(H,22,23,27)/t13? SMILES (mnx) [CH3:1][CH2:3][O:30][C:21]([CH:13]1[CH2:5][CH2:4][CH2:10][N:26]([C:15]2=[CH:9][CH:7]=[C:14]([N:24]=[C:20]([C:18]3=[C:16]4[C:17](=[N:25][S:31]3)[C:19]([OH:27])=[N:23][C:12]([CH3:2])=[N:22]4)[OH:28])[CH:6]=[CH:8]2)[CH2:11]1)=[O:29]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0