2-(4-(4-Aminobutyl)piperazin-1-yl)ethan-1-ol → 3-(2,6-Difluoro-4-methyl-benzyloxy)-5-(3-{4-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-butyl}-ureido)-isothiazole-4-carboxylic Acid Amide

HRID 87070Notes

Reaction equation

HRID 87070 reaction equation
[NH2:30][CH2:31][CH2:32][CH2:33][CH2:34][N:35]1[CH2:36][CH2:37][N:38]([CH2:41][CH2:42][OH:43])[CH2:39][CH2:40]1.[c:1]1([O:2][C:8]([NH:9][c:10]2[c:11]([C:26]([NH2:27])=[O:28])[c:12]([O:15][CH2:16][c:17]3[c:18]([F:25])[cH:19][c:20]([CH3:24])[cH:21][c:22]3[F:23])[n:13][s:14]2)=[O:29])[cH:3][cH:4][cH:5][cH:6][cH:7]1>>[C:8]([NH:9][c:10]1[c:11]([C:26]([NH2:27])=[O:28])[c:12]([O:15][CH2:16][c:17]2[c:18]([F:25])[cH:19][c:20]([CH3:24])[cH:21][c:22]2[F:23])[n:13][s:14]1)(=[O:29])[NH:30][CH2:31][CH2:32][CH2:33][CH2:34][N:35]1[CH2:36][CH2:37][N:38]([CH2:41][CH2:42][OH:43])[CH2:39][CH2:40]1

Participants

3

Reactant 2

HCID 71384322-(4-(4-Aminobutyl)piperazin-1-yl)ethan-1-olHCID 11384589(4-Carbamoyl-3-(2,6-difluoro-4-methyl-benzyloxy)-isothiazol-5-yl]-carbamic acid phenyl ester

Product 1

HCID 98068913-(2,6-Difluoro-4-methyl-benzyloxy)-5-(3-{4-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-butyl}-ureido)-isothiazole-4-carboxylic Acid Amide

Sources & evidence

ORD record
ord-4c334173fe5f4c2fa6098288cad5b37d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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