Methane → 1-[4-Cyano-5-methyl-4-(2-cyano-5-thienyl)hexyl]-4-[2-(4-fluorophenoxy)ethyl]piperazine

HRID 321004Notes

Reaction equation

HRID 321004 reaction equation
[C:1](#[N:2])[C:3]([CH2:4][CH2:5][CH2:6][OH:7])([CH:8]([CH3:9])[CH3:10])[c:11]1[cH:12][cH:13][c:14]([C:16]#[N:17])[s:15]1.[C:26](=[O:27])([O-:28])[O-:29].[CH3:48][C:49]#[N:50].[CH3:51][N:52]([CH3:53])[CH:54]=[O:55].[CH3:56][CH2:57][N:58]([CH2:59][CH3:60])[CH2:61][CH3:62].[CH4:23].[F:32][c:33]1[cH:34][cH:35][c:36]([O:37][CH2:38][CH2:39][N:40]2[CH2:41][CH2:42][NH:43][CH2:44][CH2:45]2)[cH:46][cH:47]1.[I-:25].[K+:30].[K+:31].[Na+:24].[S:18]([Cl:19])([Cl:20])(=[O:21])=[O:22]>>[C:1](#[N:2])[C:3]([CH2:4][CH2:5][CH2:6][N:43]1[CH2:42][CH2:41][N:40]([CH2:39][CH2:38][O:37][c:36]2[cH:35][cH:34][c:33]([F:32])[cH:47][cH:46]2)[CH2:45][CH2:44]1)([CH:8]([CH3:9])[CH3:10])[c:11]1[cH:12][cH:13][c:14]([C:16]#[N:17])[s:15]1

Participants

12

Reactant 11

HCID 297MethaneHCID 813Potassium Cation2×HCID 923Sodium ionHCID 6228DimethylformamideHCID 6342AcetonitrileHCID 8471TriethylamineHCID 19660Carbonate IonHCID 24648Sulfuryl chlorideHCID 30165Iodide IonHCID 8950271-[2-(4-Fluorophenoxy)ethyl]piperazineHCID 223936354-Cyano-4-(5-cyano-2-thienyl)-5-methylhexanol

Product 1

HCID 223935681-[4-Cyano-5-methyl-4-(2-cyano-5-thienyl)hexyl]-4-[2-(4-fluorophenoxy)ethyl]piperazine

Sources & evidence

ORD record
ord-6a11d592eb914b74bf6c4eee14ed3ffa
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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