3,5-Dimethylisoxazole-4-isocyanate → 2-(4-{4-[3-(3,5-Dimethyl-isoxazol-4-yl)-ureido]-2-fluoro-phenyl}-piperazin-1-yl)-N,N-diethyl-2-phenyl-acetamide

HRID 2316085Notes

Reaction equation

HRID 2316085 reaction equation
[N:29](=[C:30]=[O:31])[c:32]1[c:33]([CH3:38])[n:34][o:35][c:36]1[CH3:37].[NH2:1][c:2]1[cH:3][c:4]([F:28])[c:5]([N:8]2[CH2:9][CH2:10][N:11]([CH:14]([C:15](=[O:16])[N:17]([CH2:18][CH3:19])[CH2:20][CH3:21])[c:22]3[cH:23][cH:24][cH:25][cH:26][cH:27]3)[CH2:12][CH2:13]2)[cH:6][cH:7]1>>[NH:1]([c:2]1[cH:3][c:4]([F:28])[c:5]([N:8]2[CH2:9][CH2:10][N:11]([CH:14]([C:15](=[O:16])[N:17]([CH2:18][CH3:19])[CH2:20][CH3:21])[c:22]3[cH:23][cH:24][cH:25][cH:26][cH:27]3)[CH2:12][CH2:13]2)[cH:6][cH:7]1)[C:30]([NH:29][c:32]1[c:33]([CH3:38])[n:34][o:35][c:36]1[CH3:37])=[O:31]

Participants

3

Reactant 2

HCID 27362663,5-Dimethylisoxazole-4-isocyanateHCID 581573072-[4-(4-amino-2-fluoro-phenyl)-piperazin-1-yl]-N,N-diethyl-2-phenyl-acetamide

Product 1

HCID 166671802-(4-{4-[3-(3,5-Dimethyl-isoxazol-4-yl)-ureido]-2-fluoro-phenyl}-piperazin-1-yl)-N,N-diethyl-2-phenyl-acetamide

Sources & evidence

ORD record
ord-fd9bb90c25854875a4ef0b48e6352e7c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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