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

HRID 99587Notes

Reaction equation

HRID 99587 reaction equation
[Br:51][c:52]1[c:53]([N:58]([CH:59]2[CH2:60][CH2:61][NH:62][CH2:63][CH2:64]2)[CH3:65])[cH:54][cH:55][cH:56][cH:57]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].[ClH:50].[O:66]=[CH:67][N:68]([CH3:69])[CH3:70].[OH2:71].[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:62]3[CH2:61][CH2:60][CH:59]([N:58]([c:53]4[c:52]([Br:51])[cH:57][cH:56][cH:55][cH:54]4)[CH3:65])[CH2:64][CH2:63]3)[n:10][o:11]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1

Participants

9

Reactant 8

HCID 313Hydrochloric Acid2×HCID 962WaterHCID 6228DimethylformamideHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 433543392-[(5-Phenyl-1,2-oxazol-3-yl)formamido]acetic acidHCID 57874448(2-Bromo-phenyl)-methyl-piperidin-4-yl-amine

Product 1

HCID 442355035-Phenyl-isoxazole-3-carboxylic acid (2-{4-[(2-bromo-phenyl)-methyl-amino]-piperidin-1-yl}-2-oxo-ethyl)-amide

Sources & evidence

ORD record
ord-025e5204e5ed49f087c7bee24a6ae732
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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