Hydrochloric Acid → 1-(Adamant-1-yl)-3-(4-[2-[4-(2,4-dioxothiazolidin-5-ylmethyl)phenoxymethyl]-1-methyl-1H-benzimidazol-6-yloxy]phenyl)urea

HRID 2321383Notes

Reaction equation

HRID 2321383 reaction equation
[C:37]12([N:47]=[C:48]=[S:49])[CH2:38][CH:39]3[CH2:40][CH:41]([CH2:42][CH:43]([CH2:44]1)[CH2:45]3)[CH2:46]2.[CH3:50][CH2:51][N:52]([CH2:53][CH3:54])[CH2:55][CH3:56].[CH3:57][N:58]([CH3:59])[CH:61]=[O:60].[ClH:1].[ClH:2].[NH2:3][c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[cH:10][cH:11][c:12]3[c:13]([n:14]([CH3:33])[c:15]([CH2:17][O:18][c:19]4[cH:20][cH:21][c:22]([CH2:23][CH:24]5[C:25](=[O:30])[NH:26][C:27](=[O:29])[S:28]5)[cH:31][cH:32]4)[n:16]3)[cH:34]2)[cH:35][cH:36]1>>[NH:3]([c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[cH:10][cH:11][c:12]3[c:13]([n:14]([CH3:33])[c:15]([CH2:17][O:18][c:19]4[cH:20][cH:21][c:22]([CH2:23][CH:24]5[C:25](=[O:30])[NH:26][C:27](=[O:29])[S:28]5)[cH:31][cH:32]4)[n:16]3)[cH:34]2)[cH:35][cH:36]1)[C:48]([NH:47][C:37]12[CH2:38][CH:39]3[CH2:40][CH:41]([CH2:42][CH:43]([CH2:44]1)[CH2:45]3)[CH2:46]2)=[O:60]

Participants

6

Reactant 5

HCID 313Hydrochloric Acid2×HCID 6228DimethylformamideHCID 8471TriethylamineHCID 107279Adamantyl isothiocyanateHCID 865877695-[[4-[[6-(4-Aminophenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

Product 1

HCID 101223331-(Adamant-1-yl)-3-(4-[2-[4-(2,4-dioxothiazolidin-5-ylmethyl)phenoxymethyl]-1-methyl-1H-benzimidazol-6-yloxy]phenyl)urea

Sources & evidence

ORD record
ord-7de93802ee0842f6bf1f1ea08b83cb89
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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