Hydrochloric Acid → 5-Phenyl-isoxazole-3-carboxylic acid {2-[4-(2-bromo-phenoxy)-piperidin-1-yl]-2-oxo-ethyl}-amide

HRID 165727Notes

Reaction equation

HRID 165727 reaction equation
[Br:57][c:58]1[c:59]([O:60][CH:61]2[CH2:62][CH2:63][NH:64][CH2:65][CH2:66]2)[cH:67][cH:68][cH:69][cH:70]1.[CH3:38][CH2:39][N:40]=[C:41]=[N:42][CH2:43][CH2:44][CH2:45][N:46]([CH3:47])[CH3:48].[CH:19]([N:20]([CH2:21][CH3:22])[CH:23]([CH3:24])[CH3:25])([CH3:26])[CH3:27].[ClH:49].[F:50][C:51]([F:52])([F:53])[C:54]([OH:55])=[O:56].[O:71]=[CH:72][N:73]([CH3:74])[CH3:75].[OH2:76].[OH:28][n:29]1[c:30]2[c:31]([cH:32][cH:33][cH:34][cH:35]2)[n:36][n:37]1.[c:1]1(-[c:7]2[cH:8][c:9]([C:12](=[O:13])[NH:14][CH2:15][C:16](=[O:17])[OH:18])[n:10][o:11]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1>>[c:1]1(-[c:7]2[cH:8][c:9]([C:12](=[O:13])[NH:14][CH2:15][C:16](=[O:18])[N:64]3[CH2:63][CH2:62][CH:61]([O:60][c:59]4[c:58]([Br:57])[cH:70][cH:69][cH:68][cH:67]4)[CH2:66][CH2:65]3)[n:10][o:11]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1

Participants

10

Reactant 9

HCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 6422Trifluoroacetic acidHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 167316944-(2-Bromophenoxy)piperidineHCID 433543392-[(5-Phenyl-1,2-oxazol-3-yl)formamido]acetic acid

Product 1

HCID 442355005-Phenyl-isoxazole-3-carboxylic acid {2-[4-(2-bromo-phenoxy)-piperidin-1-yl]-2-oxo-ethyl}-amide

Sources & evidence

ORD record
ord-f53b89ebf0884df1b0408a867661373b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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