Ethanol → 4-(3-Dimethylaminoazetidin-1-yl)piperidine-1-carboxylic acid {4-[2-fluoro-4-(3-phenylacetylthioureido)phenoxy]pyridin-2-yl}amide

HRID 1117358Notes

Reaction equation

HRID 1117358 reaction equation
[C:32]12([CH2:33][S:34]([OH:35])(=[O:36])=[O:37])[C:38]([CH3:39])([CH3:40])[CH:41]([CH2:42][CH2:43]1)[CH2:44][C:45]2=[O:46].[CH3:64][CH2:65][OH:66].[CH3:67][c:68]1[cH:69][cH:70][cH:71][cH:72][cH:73]1.[CH3:74][CH2:75][CH2:76][CH2:77][CH2:78][CH3:79].[CH3:80][CH2:81][O:82][CH2:83][CH3:84].[CH3:85][CH2:86][O:87][C:88](=[O:89])[CH3:90].[NH2:1][c:2]1[cH:3][c:4]([F:31])[c:5]([O:6][c:7]2[cH:8][c:9]([NH:13][C:14](=[O:15])[N:16]3[CH2:17][CH2:18][CH:19]([N:22]4[CH2:23][CH:24]([N:26]([CH3:27])[CH3:28])[CH2:25]4)[CH2:20][CH2:21]3)[n:10][cH:11][cH:12]2)[cH:29][cH:30]1.[Na+:59].[OH:60][C:61](=[O:62])[O-:63].[c:47]1([CH2:53][C:54](=[O:55])[N:56]=[C:57]=[S:58])[cH:48][cH:49][cH:50][cH:51][cH:52]1>>[NH:1]([c:2]1[cH:3][c:4]([F:31])[c:5]([O:6][c:7]2[cH:8][c:9]([NH:13][C:14](=[O:15])[N:16]3[CH2:17][CH2:18][CH:19]([N:22]4[CH2:23][CH:24]([N:26]([CH3:27])[CH3:28])[CH2:25]4)[CH2:20][CH2:21]3)[n:10][cH:11][cH:12]2)[cH:29][cH:30]1)[C:57]([NH:56][C:54]([CH2:53][c:47]1[cH:48][cH:49][cH:50][cH:51][cH:52]1)=[O:55])=[S:58]

Participants

11

Reactant 10

HCID 702EthanolHCID 769Bicarbonate IonHCID 923Sodium ionHCID 1140TolueneHCID 3283Diethyl EtherHCID 8058HexaneHCID 8857Ethyl AcetateHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 12454157Phenylacetyl isothiocyanateHCID 576776534-(3-Dimethylaminoazetidin-1-yl)piperidine-1-carboxylic acid [4-(4-amino-2-fluorophenoxy)pyridin-2-yl]amide

Product 1

HCID 576773344-(3-Dimethylaminoazetidin-1-yl)piperidine-1-carboxylic acid {4-[2-fluoro-4-(3-phenylacetylthioureido)phenoxy]pyridin-2-yl}amide

Sources & evidence

ORD record
ord-f2f19a90e03747b6a1cc9d26a370ff26
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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