Hydrochloric Acid → N-[1-[3-(4-cyanophenyl)propan-1-yl]piperidin-4-yl]-5-thia-1,8b-diazaacenaphthylene-4-carboxamide

HRID 681981Notes

Reaction equation

HRID 681981 reaction equation
[CH3:1][S:2]([O:3][CH2:6][CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([C:15]#[N:16])[cH:13][cH:14]1)(=[O:4])=[O:5].[CH3:40][CH2:41][N:42]([CH2:43][CH3:44])[CH2:45][CH3:46].[CH3:60][C:61]#[N:62].[ClH:17].[ClH:18].[I-:48].[N:49]12[CH2:50][CH2:51][CH2:52][NH:53][CH:54]1[CH2:55][CH2:56][CH2:57][CH:58]=[CH:59]2.[NH:19]1[CH2:20][CH2:21][CH:22]([NH:25][C:26](=[O:27])[c:28]2[cH:29][c:30]3[cH:31][n:32][c:33]4[cH:34][cH:35][cH:36][c:37]([s:38]2)[n:39]34)[CH2:23][CH2:24]1.[Na+:47]>>[CH2:6]([CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([C:15]#[N:16])[cH:13][cH:14]1)[N:19]1[CH2:20][CH2:21][CH:22]([NH:25][C:26](=[O:27])[c:28]2[cH:29][c:30]3[cH:31][n:32][c:33]4[cH:34][cH:35][cH:36][c:37]([s:38]2)[n:39]34)[CH2:23][CH2:24]1

Participants

9

Reactant 8

HCID 313Hydrochloric Acid2×HCID 923Sodium ionHCID 6342AcetonitrileHCID 8471TriethylamineHCID 30165Iodide IonHCID 98128211,8-Diazabicyclo[5.4.0]undec-2-eneHCID 219936463-(4-Cyanophenyl)propyl methanesulfonateHCID 21994155N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide

Product 1

HCID 21993829N-[1-[3-(4-cyanophenyl)propan-1-yl]piperidin-4-yl]-5-thia-1,8b-diazaacenaphthylene-4-carboxamide

Sources & evidence

ORD record
ord-42862edc6ee24f5e895c526e715d5f54
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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