4-(4-Methylpiperazin-1-yl)butan-1-amine → 5-{3-[4-(4-Methyl-piperazin-1-yl)-butyl]-ureido}-3-(2,3,6-trifluoro-4-methyl-benzyloxy)-isothiazole-4-carboxylic acid amide

반응식

[CH3:31][N:32]1[CH2:33][CH2:34][N:35]([CH2:38][CH2:39][CH2:40][CH2:41][NH2:42])[CH2:36][CH2:37]1.[c:1]1([O:2][C:8]([NH:9][c:10]2[c:11]([C:27]([NH2:28])=[O:29])[c:12]([O:15][CH2:16][c:17]3[c:18]([F:26])[c:19]([F:25])[c:20]([CH3:24])[cH:21][c:22]3[F:23])[n:13][s:14]2)=[O:30])[cH:3][cH:4][cH:5][cH:6][cH:7]1>>[C:8]([NH:9][c:10]1[c:11]([C:27]([NH2:28])=[O:29])[c:12]([O:15][CH2:16][c:17]2[c:18]([F:26])[c:19]([F:25])[c:20]([CH3:24])[cH:21][c:22]2[F:23])[n:13][s:14]1)(=[O:30])[NH:42][CH2:41][CH2:40][CH2:39][CH2:38][N:35]1[CH2:34][CH2:33][N:32]([CH3:31])[CH2:37][CH2:36]1

참가 물질

반응물 2

HCID 64841924-(4-Methylpiperazin-1-yl)butan-1-amine

HCID 54053016[4-Carbamoyl-3-(2,3,6-trifluoro-4-methyl-benzyloxy)-isothiazol-5-yl]-carbamic acid phenyl ester

생성물 1

HCID 100521895-{3-[4-(4-Methyl-piperazin-1-yl)-butyl]-ureido}-3-(2,3,6-trifluoro-4-methyl-benzyloxy)-isothiazole-4-carboxylic acid amide

출처 및 근거

ORD 기록: ord-8bd4934dd7ba448680a5de5852775b2f
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D

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