N-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide

C126H155N35O7S12 — CID 159137423

IUPACN-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide
SMILESCCCN(C)C(=O)c1ccc2nc(NC[C@@H](C)CNc3ncc(SC)cn3)sc2c1.CNC(=O)c1ccc2nc(NC[C@@H](C)CNc3ncc(SC)cn3)sc2c1.CSc1cnc(NCC(C)CNc2nc3ccc(C(=O)NCc4ccccc4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCC(C)CC4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NC(C)(C)C(C)=O)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(C)=O)cc3s2)nc1
InChIInChI=1S/C24H26N6OS2.C23H30N6OS2.C22H28N6O2S2.C21H28N6OS2.C18H22N6OS2.C18H21N5OS2/c1-16(11-26-23-27-14-19(32-2)15-28-23)12-29-24-30-20-9-8-18(10-21(20)33-24)22(31)25-13-17-6-4-3-5-7-17;1-15-6-8-29(9-7-15)21(30)17-4-5-19-20(10-17)32-23(28-19)27-12-16(2)11-24-22-25-13-18(31-3)14-26-22;1-13(9-23-20-24-11-16(31-5)12-25-20)10-26-21-27-17-7-6-15(8-18(17)32-21)19(30)28-22(3,4)14(2)29;1-5-8-27(3)19(28)15-6-7-17-18(9-15)30-21(26-17)25-11-14(2)10-22-20-23-12-16(29-4)13-24-20;1-11(7-20-17-21-9-13(26-3)10-22-17)8-23-18-24-14-5-4-12(16(25)19-2)6-15(14)27-18;1-11(7-19-17-20-9-14(25-3)10-21-17)8-22-18-23-15-5-4-13(12(2)24)6-16(15)26-18/h3-10,14-16H,11-13H2,1-2H3,(H,25,31)(H,29,30)(H,26,27,28);4-5,10,13-16H,6-9,11-12H2,1-3H3,(H,27,28)(H,24,25,26);6-8,11-13H,9-10H2,1-5H3,(H,26,27)(H,28,30)(H,23,24,25);6-7,9,12-14H,5,8,10-11H2,1-4H3,(H,25,26)(H,22,23,24);4-6,9-11H,7-8H2,1-3H3,(H,19,25)(H,23,24)(H,20,21,22);4-6,9-11H,7-8H2,1-3H3,(H,22,23)(H,19,20,21)/t;16-;13-;14-;2*11-/m.00000/s1
InChIKeyKHRBURCAJLNERS-RFQREBARSA-N
MW2656.67 g/mol
LogP25.75
Rot. Bonds54

About N-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide

N-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 159137423) has the molecular formula C126H155N35O7S12 and a molecular weight of 2656.67 g/mol. Its IUPAC name is N-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID159137423
Molecular FormulaC126H155N35O7S12
Molecular Weight2656.67 g/mol
Exact Mass2653.95
IUPAC NameN-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide
SMILESCCCN(C)C(=O)c1ccc2nc(NC[C@@H](C)CNc3ncc(SC)cn3)sc2c1.CNC(=O)c1ccc2nc(NC[C@@H](C)CNc3ncc(SC)cn3)sc2c1.CSc1cnc(NCC(C)CNc2nc3ccc(C(=O)NCc4ccccc4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCC(C)CC4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NC(C)(C)C(C)=O)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(C)=O)cc3s2)nc1
InChIInChI=1S/C24H26N6OS2.C23H30N6OS2.C22H28N6O2S2.C21H28N6OS2.C18H22N6OS2.C18H21N5OS2/c1-16(11-26-23-27-14-19(32-2)15-28-23)12-29-24-30-20-9-8-18(10-21(20)33-24)22(31)25-13-17-6-4-3-5-7-17;1-15-6-8-29(9-7-15)21(30)17-4-5-19-20(10-17)32-23(28-19)27-12-16(2)11-24-22-25-13-18(31-3)14-26-22;1-13(9-23-20-24-11-16(31-5)12-25-20)10-26-21-27-17-7-6-15(8-18(17)32-21)19(30)28-22(3,4)14(2)29;1-5-8-27(3)19(28)15-6-7-17-18(9-15)30-21(26-17)25-11-14(2)10-22-20-23-12-16(29-4)13-24-20;1-11(7-20-17-21-9-13(26-3)10-22-17)8-23-18-24-14-5-4-12(16(25)19-2)6-15(14)27-18;1-11(7-19-17-20-9-14(25-3)10-21-17)8-22-18-23-15-5-4-13(12(2)24)6-16(15)26-18/h3-10,14-16H,11-13H2,1-2H3,(H,25,31)(H,29,30)(H,26,27,28);4-5,10,13-16H,6-9,11-12H2,1-3H3,(H,27,28)(H,24,25,26);6-8,11-13H,9-10H2,1-5H3,(H,26,27)(H,28,30)(H,23,24,25);6-7,9,12-14H,5,8,10-11H2,1-4H3,(H,25,26)(H,22,23,24);4-6,9-11H,7-8H2,1-3H3,(H,19,25)(H,23,24)(H,20,21,22);4-6,9-11H,7-8H2,1-3H3,(H,22,23)(H,19,20,21)/t;16-;13-;14-;2*11-/m.00000/s1
InChIKeyKHRBURCAJLNERS-RFQREBARSA-N
XLogP25.75
TPSA538.44 Ų
H-Bond Donors15
H-Bond Acceptors49
Rotatable Bonds54
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002656.67
LogP ≤ 525.75
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1049

Analyze N-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 158757397
7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane
CID 161240235
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(1,3-thiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 161734112
N-(2-aminophenyl)-4-[[5-[5-(imidazol-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[5-[6-(imidazol-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[5-[8-(imidazol-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[5-[6-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[5-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[5-[8-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide
CID 162125362
[4-[1-[1-[4-[6-[[4-(1,3-Benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]cyclopropanecarbonyl]cyclopropyl]piperazin-1-yl]-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 177253089
1-[3-[[5-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-(2-methylphenyl)ethanone;1-[3-[[5-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-one;N-methyl-4-[[5-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzamide;1-[3-[[4-methyl-5-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-(2-methylphenyl)ethanone;1-[3-[[4-methyl-5-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-one
CID 123851420
N-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
CID 154653438
N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
CID 154653886
N-[[2-[[2-[[(2S)-3-[[6-[2-hydroxyethyl(methyl)carbamoyl]-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]phenyl]methyl]-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
CID 154653931
6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]methylamino]-1,3-benzothiazol-6-yl]methanone
CID 154654001
6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
CID 155005875
8a-ethyl-7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;2-azaspiro[3.3]heptan-2-yl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[3-(dimethylamino)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[3-(methylamino)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 157236389

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide (CID 159137423) is N-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide is CCCN(C)C(=O)c1ccc2nc(NC[C@@H](C)CNc3ncc(SC)cn3)sc2c1.CNC(=O)c1ccc2nc(NC[C@@H](C)CNc3ncc(SC)cn3)sc2c1.CSc1cnc(NCC(C)CNc2nc3ccc(C(=O)NCc4ccccc4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCC(C)CC4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NC(C)(C)C(C)=O)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(C)=O)cc3s2)nc1.
What is the InChIKey of N-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is KHRBURCAJLNERS-RFQREBARSA-N. The full InChI is InChI=1S/C24H26N6OS2.C23H30N6OS2.C22H28N6O2S2.C21H28N6OS2.C18H22N6OS2.C18H21N5OS2/c1-16(11-26-23-27-14-19(32-2)15-28-23)12-29-24-30-20-9-8-18(10-21(20)33-24)22(31)25-13-17-6-4-3-5-7-17;1-15-6-8-29(9-7-15)21(30)17-4-5-19-20(10-17)32-23(28-19)27-12-16(2)11-24-22-25-13-18(31-3)14-26-22;1-13(9-23-20-24-11-16(31-5)12-25-20)10-26-21-27-17-7-6-15(8-18(17)32-21)19(30)28-22(3,4)14(2)29;1-5-8-27(3)19(28)15-6-7-17-18(9-15)30-21(26-17)25-11-14(2)10-22-20-23-12-16(29-4)13-24-20;1-11(7-20-17-21-9-13(26-3)10-22-17)8-23-18-24-14-5-4-12(16(25)19-2)6-15(14)27-18;1-11(7-19-17-20-9-14(25-3)10-21-17)8-22-18-23-15-5-4-13(12(2)24)6-16(15)26-18/h3-10,14-16H,11-13H2,1-2H3,(H,25,31)(H,29,30)(H,26,27,28);4-5,10,13-16H,6-9,11-12H2,1-3H3,(H,27,28)(H,24,25,26);6-8,11-13H,9-10H2,1-5H3,(H,26,27)(H,28,30)(H,23,24,25);6-7,9,12-14H,5,8,10-11H2,1-4H3,(H,25,26)(H,22,23,24);4-6,9-11H,7-8H2,1-3H3,(H,19,25)(H,23,24)(H,20,21,22);4-6,9-11H,7-8H2,1-3H3,(H,22,23)(H,19,20,21)/t;16-;13-;14-;2*11-/m.00000/s1.
What are the key properties of N-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide?
N-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 2656.67 g/mol, XLogP of 25.75, 54 rotatable bonds, 15 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]ethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-methylpiperidin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-methyl-3-oxobutan-2-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 159137423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).