Ammonium → 4-[(6-Ethynylbenzo[b]thien-2-yl)sulfonyl]-2-[N-methylcarbamoyl)-1-[(6-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]piperazine

HRID 2152011Notes

Reaction equation

HRID 2152011 reaction equation
[C:45](=[O:46])([OH:47])[O-:48].[CH2:57]([Cl:58])[Cl:59].[CH3:1][NH:2][C:3](=[O:4])[CH:5]1[N:6]([C:29](=[O:30])[c:31]2[s:32][c:33]3[c:38]([n:39]2)[CH2:37][CH:36]([CH3:40])[NH:35][CH2:34]3)[CH2:7][CH2:8][N:9]([S:11](=[O:12])(=[O:13])[c:14]2[cH:15][c:16]3[c:17]([s:18]2)[cH:19][c:20]([C:23]#[C:24][Si:25]([CH3:26])([CH3:27])[CH3:28])[cH:21][cH:22]3)[CH2:10]1.[CH3:55][OH:56].[CH3:60][CH2:61][CH2:62][CH2:63][CH2:64][CH3:65].[Cl-:43].[NH4+:44].[Na+:42].[Na+:49].[O:50]1[CH2:51][CH2:52][CH2:53][CH2:54]1.[OH-:41]>>[CH3:1][NH:2][C:3](=[O:4])[CH:5]1[N:6]([C:29](=[O:30])[c:31]2[s:32][c:33]3[c:38]([n:39]2)[CH2:37][CH:36]([CH3:40])[NH:35][CH2:34]3)[CH2:7][CH2:8][N:9]([S:11](=[O:12])(=[O:13])[c:14]2[cH:15][c:16]3[c:17]([s:18]2)[cH:19][c:20]([C:23]#[CH:24])[cH:21][cH:22]3)[CH2:10]1

Participants

11

Reactant 10

HCID 223AmmoniumHCID 312ChlorideHCID 769Bicarbonate IonHCID 887MethanolHCID 923Sodium ion2×HCID 961HydroxideHCID 6344DichloromethaneHCID 8028TetrahydrofuranHCID 8058HexaneHCID 227104152-(N-Methylcarbamoyl)-1-[(6-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]-4-[(6-trimethylsilylethynylbenzo[b]thien-2-yl)sulfonyl]piperazine

Product 1

HCID 227112254-[(6-Ethynylbenzo[b]thien-2-yl)sulfonyl]-2-[N-methylcarbamoyl)-1-[(6-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]piperazine

Sources & evidence

ORD record
ord-c9412e5738f14c8d9eb6c5b3d0f294a7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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