Ammonium → 2-[5-(4-Methyl-piperazin-1-ylmethyl)-2-nitro-phenylamino]-4-(4-trifluoromethyl-phenyl)thiazole-5-carboxylic acid amide

HRID 679657Notes

Reaction equation

HRID 679657 reaction equation
[C:38]([O:39][BH-:40]([O:41][C:42](=[O:43])[CH3:44])[O:45][C:46](=[O:47])[CH3:48])(=[O:49])[CH3:50].[C:54](=[O:55])([OH:56])[O-:57].[CH3:31][N:32]1[CH2:33][CH2:34][NH:35][CH2:36][CH2:37]1.[CH:1](=[O:2])[c:3]1[cH:4][cH:5][c:6]([N+:28](=[O:29])[O-:30])[c:7]([NH:9][c:10]2[s:11][c:12]([C:25](=[O:26])[NH2:27])[c:13](-[c:15]3[cH:16][cH:17][c:18]([C:21]([F:22])([F:23])[F:24])[cH:19][cH:20]3)[n:14]2)[cH:8]1.[Cl-:52].[Cl:59][CH2:60][Cl:61].[NH4+:53].[Na+:51].[Na+:58]>>[CH2:1]([c:3]1[cH:4][cH:5][c:6]([N+:28](=[O:29])[O-:30])[c:7]([NH:9][c:10]2[s:11][c:12]([C:25](=[O:26])[NH2:27])[c:13](-[c:15]3[cH:16][cH:17][c:18]([C:21]([F:22])([F:23])[F:24])[cH:19][cH:20]3)[n:14]2)[cH:8]1)[N:35]1[CH2:34][CH2:33][N:32]([CH3:31])[CH2:37][CH2:36]1

Participants

9

Reactant 8

HCID 223AmmoniumHCID 312ChlorideHCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 6344DichloromethaneHCID 531671-MethylpiperazineHCID 2724942TriacetoxyborohydrideHCID 866428502-(5-Formyl-2-nitro-phenylamino)-4-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid amide

Product 1

HCID 866428512-[5-(4-Methyl-piperazin-1-ylmethyl)-2-nitro-phenylamino]-4-(4-trifluoromethyl-phenyl)thiazole-5-carboxylic acid amide

Sources & evidence

ORD record
ord-5b1708a91e80451e96de16796aa5396b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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