Chloride → 4-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine

HRID 2162747Notes

Reaction equation

HRID 2162747 reaction equation
[Br:1][CH2:2][CH2:3][CH2:4][F:5].[C:34](=[O:35])([O-:36])[O-:37].[CH3:44][CH2:45][OH:46].[CH3:48][CH2:49][O:50][C:51](=[O:52])[CH3:53].[CH3:6][O:7][CH2:8][CH2:9][CH:10]1[CH2:11][N:12]([C:16]2=[N:17][c:18]3[c:19]([cH:30][cH:31][cH:32][cH:33]3)[NH:20][c:21]3[s:22][c:23]([C:26]([F:27])([F:28])[F:29])[n:24][c:25]32)[CH2:13][CH2:14][NH:15]1.[Cl-:43].[I-:41].[K+:38].[K+:39].[Na+:40].[Na+:42].[OH2:47]>>[CH2:2]([CH2:3][CH2:4][F:5])[N:15]1[CH:10]([CH2:9][CH2:8][O:7][CH3:6])[CH2:11][N:12]([C:16]2=[N:17][c:18]3[c:19]([cH:30][cH:31][cH:32][cH:33]3)[NH:20][c:21]3[s:22][c:23]([C:26]([F:27])([F:28])[F:29])[n:24][c:25]32)[CH2:13][CH2:14]1

Participants

11

Reactant 10

HCID 312ChlorideHCID 702EthanolHCID 813Potassium Cation2×HCID 923Sodium ion2×HCID 962WaterHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 30165Iodide IonHCID 67699Propane, 1-bromo-3-fluoro-HCID 136384216HCID 136384216, compound

Product 1

HCID 1363843194-[4-(3-fluoropropyl)-3-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine

Sources & evidence

ORD record
ord-556aa44f9d664f79bdbd7acc4da8dede
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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