Acetonitrile → HCID 178513455, compound

HRID 1209509Notes

Reaction equation

[CH3:17][C:18]#[N:19].[CH3:61][CH2:62][O:63][C:64](=[O:65])[CH3:66].[F:20][c:21]1[cH:22][c:23]([C:28]([C:29]([C:30](=[O:31])[c:32]2[cH:33][c:34]([S:38](=[O:39])(=[O:40])[NH:41][C:42](=[NH:43])[n:44]3[c:45]([CH3:46])[cH:47][c:48]([CH3:49])[n:50]3)[cH:35][cH:36][cH:37]2)=[C:51]2[NH:52][c:53]3[c:54]([cH:56][cH:57][cH:58][cH:59]3)[NH:55]2)=[O:60])[cH:24][c:25]([F:27])[cH:26]1.[N:1]1([C:7](=[O:8])[O:9][CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[CH2:2][CH2:3][NH:4][CH2:5][CH2:6]1>>[N:1]1([C:7](=[O:8])[O:9][CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[CH2:2][CH2:3][N:4]([C:42]([NH:41][S:38]([c:34]2[cH:33][c:32]([C:30]([C:29]([C:28]([c:23]3[cH:22][c:21]([F:20])[cH:26][c:25]([F:27])[cH:24]3)=[O:60])=[C:51]3[NH:52][c:53]4[c:54]([cH:56][cH:57][cH:58][cH:59]4)[NH:55]3)=[O:31])[cH:37][cH:36][cH:35]2)(=[O:39])=[O:40])=[NH:43])[CH2:5][CH2:6]1

Participants

Reactant 4

HCID 6342Acetonitrile

HCID 8857Ethyl Acetate

HCID 643495Benzyl piperazine-1-carboxylate

HCID 178426540HCID 178426540, compound

Product 1

HCID 178513455HCID 178513455, compound

Sources & evidence

ORD record: ord-811daa78bf9f4974b0582ad9013008a8
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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