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

HRID 2138763Notes

Reaction equation

HRID 2138763 reaction equation
[C:29]12([CH2:30][S:31]([OH:32])(=[O:33])=[O:34])[C:35]([CH3:36])([CH3:37])[CH:38]([CH2:39][CH2:40]1)[CH2:41][C:42]2=[O:43].[CH3:61][CH2:62][OH:63].[CH3:64][c:65]1[cH:66][cH:67][cH:68][cH:69][cH:70]1.[CH3:71][CH2:72][CH2:73][CH2:74][CH2:75][CH3:76].[CH3:77][CH2:78][O:79][CH2:80][CH3:81].[CH3:82][CH2:83][O:84][C:85](=[O:86])[CH3:87].[NH2:1][c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[cH:8][c:9]([NH:13][C:14](=[O:15])[N:16]3[CH2:17][CH2:18][N:19]([CH:22]4[CH2:23][N:24]([CH3:26])[CH2:25]4)[CH2:20][CH2:21]3)[n:10][cH:11][cH:12]2)[cH:27][cH:28]1.[Na+:56].[OH:57][C:58](=[O:59])[O-:60].[c:44]1([CH2:50][C:51](=[O:52])[N:53]=[C:54]=[S:55])[cH:45][cH:46][cH:47][cH:48][cH:49]1>>[NH:1]([c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[cH:8][c:9]([NH:13][C:14](=[O:15])[N:16]3[CH2:17][CH2:18][N:19]([CH:22]4[CH2:23][N:24]([CH3:26])[CH2:25]4)[CH2:20][CH2:21]3)[n:10][cH:11][cH:12]2)[cH:27][cH:28]1)[C:54]([NH:53][C:51]([CH2:50][c:44]1[cH:45][cH:46][cH:47][cH:48][cH:49]1)=[O:52])=[S:55]

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 576774204-(1-Methylazetidin-3-yl)piperazine-1-carboxylic acid [4-(4-aminophenoxy)pyridin-2-yl]amide

Product 1

HCID 576776394-(1-Methylazetidin-3-yl)piperazine-1-carboxylic acid {4-[4-(3-phenylacetylthioureido)phenoxy]pyridin-2-yl}amide

Sources & evidence

ORD record
ord-f44cd08437774f34b7c8c940909ad970
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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