Ethanol → 4-(Azetidin-1-ylmethyl)piperidine-1-carboxylic acid [4-(4-{3-[2-(4-fluorophenyl)acetyl]thioureido}phenoxy)pyridin-2-yl]amide

HRID 116762Notes

Reaction equation

HRID 116762 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].[CH3:57][CH2:58][O:59][CH2:60][CH3:61].[CH3:62][CH2:63][OH:64].[CH3:65][c:66]1[cH:67][cH:68][cH:69][cH:70][cH:71]1.[CH3:72][CH2:73][CH2:74][CH2:75][CH2:76][CH3:77].[F:44][c:45]1[cH:46][cH:47][c:48]([CH2:51][C:52](=[O:53])[N:54]=[C:55]=[S:56])[cH:49][cH:50]1.[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][CH:19]([CH2:22][N:23]4[CH2:24][CH2:25][CH2:26]4)[CH2:20][CH2:21]3)[n:10][cH:11][cH:12]2)[cH:27][cH:28]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][CH:19]([CH2:22][N:23]4[CH2:24][CH2:25][CH2:26]4)[CH2:20][CH2:21]3)[n:10][cH:11][cH:12]2)[cH:27][cH:28]1)[C:55]([NH:54][C:52]([CH2:51][c:48]1[cH:47][cH:46][c:45]([F:44])[cH:50][cH:49]1)=[O:53])=[S:56]

Participants

8

Reactant 7

HCID 702EthanolHCID 1140TolueneHCID 3283Diethyl EtherHCID 8058HexaneHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 231532482-(4-Fluorophenyl)acetyl isothiocyanateHCID 866021774-(Azetidin-1-ylmethyl)piperidine-1-carboxylic acid [4-(4-aminophenoxy)pyridin-2-yl]amide

Product 1

HCID 576775024-(Azetidin-1-ylmethyl)piperidine-1-carboxylic acid [4-(4-{3-[2-(4-fluorophenyl)acetyl]thioureido}phenoxy)pyridin-2-yl]amide

Sources & evidence

ORD record
ord-50a28d6a7f11450abdd1d03887048dd5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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