Bicarbonate Ion → 6-[2-[4-(5-fluoro-1H-indol-1-yl)-1-piperidinyl]-ethyl]-2,7-dimethyl-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one

HRID 672722Notes

Reaction equation

HRID 672722 reaction equation
[C:68](=[O:69])([O-:70])[OH:71].[CH3:73][CH:74]([CH3:75])[CH2:76][C:77](=[O:78])[CH3:79].[CH3:80][CH2:81][O:82][CH2:83][CH2:84][OH:85].[Cl:1][CH2:2][CH2:3][c:4]1[c:5]([CH3:15])[n:6][c:7]2[n:8]([c:9]1=[O:10])[n:11][c:12]([CH3:14])[s:13]2.[F:16][c:17]1[cH:18][c:19]2[cH:20][cH:21][n:22]([CH:26]3[CH2:27][CH2:28][NH:29][CH2:30][CH2:31]3)[c:23]2[cH:24][cH:25]1.[I-:67].[K+:66].[Na+:60].[Na+:61].[Na+:72].[O-:62][C:63](=[O:64])[O-:65].[n:32]1([CH:33]2[CH2:34][CH2:35][N:36]([CH2:37][CH2:38][c:39]3[c:40](=[O:41])[n:42]4[cH:43][cH:44][s:45][c:46]4[n:47][c:48]3[CH3:49])[CH2:50][CH2:51]2)[c:52]2[c:53]([cH:54][cH:55][cH:56][cH:57]2)[cH:58][cH:59]1>>[CH2:2]([CH2:3][c:4]1[c:5]([CH3:15])[n:6][c:7]2[n:8]([c:9]1=[O:10])[n:11][c:12]([CH3:14])[s:13]2)[N:29]1[CH2:28][CH2:27][CH:26]([n:22]2[cH:21][cH:20][c:19]3[cH:18][c:17]([F:16])[cH:25][cH:24][c:23]32)[CH2:31][CH2:30]1

Participants

11

Reactant 10

HCID 769Bicarbonate IonHCID 813Potassium CationHCID 923Sodium ion3×HCID 7909Methyl Isobutyl KetoneHCID 8076Glycol monoethyl etherHCID 19660Carbonate IonHCID 30165Iodide IonHCID 140907595-fluoro-1-(4-piperidinyl)-1H-indoleHCID 155864606-(2-chloroethyl)-2,7-dimethyl-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-oneHCID 700040016-[2-[4-(1H-indol-1-yl)-1-piperidinyl]ethyl]-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one

Product 1

HCID 539566036-[2-[4-(5-fluoro-1H-indol-1-yl)-1-piperidinyl]-ethyl]-2,7-dimethyl-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one

Sources & evidence

ORD record
ord-4ea544f041e447948d6546876915c6d8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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