N-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide

C125H147N47O9S12 — CID 157313733

IUPACN-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N(C)CC(C)=O)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCC4C(=O)O)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCC4=NCC=N4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4ncn[nH]4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4ncnn4C)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4ncnn4C)cc3s2)nc1
InChIInChI=1S/2C21H25N9OS2.C21H24N8OS2.C21H24N6O3S2.C21H26N6O2S2.C20H23N9OS2/c2*1-13(7-23-20-24-9-15(32-3)10-25-20)8-26-21-29-16-5-4-14(6-17(16)33-21)19(31)22-11-18-27-12-28-30(18)2;1-13(8-25-20-26-10-15(31-2)11-27-20)9-28-21-29-16-4-3-14(7-17(16)32-21)19(30)24-12-18-22-5-6-23-18;1-12(8-22-20-23-10-14(31-2)11-24-20)9-25-21-26-15-4-3-13(7-17(15)32-21)18(28)27-6-5-16(27)19(29)30;1-13(8-22-20-23-10-16(30-4)11-24-20)9-25-21-26-17-6-5-15(7-18(17)31-21)19(29)27(3)12-14(2)28;1-12(6-22-19-23-8-14(31-2)9-24-19)7-25-20-28-15-4-3-13(5-16(15)32-20)18(30)21-10-17-26-11-27-29-17/h2*4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,22,31)(H,26,29)(H,23,24,25);3-5,7,10-11,13H,6,8-9,12H2,1-2H3,(H,24,30)(H,28,29)(H,25,26,27);3-4,7,10-12,16H,5-6,8-9H2,1-2H3,(H,25,26)(H,29,30)(H,22,23,24);5-7,10-11,13H,8-9,12H2,1-4H3,(H,25,26)(H,22,23,24);3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,21,30)(H,25,28)(H,22,23,24)(H,26,27,29)/t3*13-;12-,16?;13-;12-/m000000/s1
InChIKeyBDIOVYWJKHIXAU-ZLGGWFFXSA-N
MW2836.67 g/mol
LogP19.15
Rot. Bonds59

About N-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide

N-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 157313733) has the molecular formula C125H147N47O9S12 and a molecular weight of 2836.67 g/mol. Its IUPAC name is N-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide
PubChem CID157313733
Molecular FormulaC125H147N47O9S12
Molecular Weight2836.67 g/mol
Exact Mass2833.91
IUPAC NameN-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N(C)CC(C)=O)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCC4C(=O)O)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCC4=NCC=N4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4ncn[nH]4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4ncnn4C)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4ncnn4C)cc3s2)nc1
InChIInChI=1S/2C21H25N9OS2.C21H24N8OS2.C21H24N6O3S2.C21H26N6O2S2.C20H23N9OS2/c2*1-13(7-23-20-24-9-15(32-3)10-25-20)8-26-21-29-16-5-4-14(6-17(16)33-21)19(31)22-11-18-27-12-28-30(18)2;1-13(8-25-20-26-10-15(31-2)11-27-20)9-28-21-29-16-4-3-14(7-17(16)32-21)19(30)24-12-18-22-5-6-23-18;1-12(8-22-20-23-10-14(31-2)11-24-20)9-25-21-26-15-4-3-13(7-17(15)32-21)18(28)27-6-5-16(27)19(29)30;1-13(8-22-20-23-10-16(30-4)11-24-20)9-25-21-26-17-6-5-15(7-18(17)31-21)19(29)27(3)12-14(2)28;1-12(6-22-19-23-8-14(31-2)9-24-19)7-25-20-28-15-4-3-13(5-16(15)32-20)18(30)21-10-17-26-11-27-29-17/h2*4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,22,31)(H,26,29)(H,23,24,25);3-5,7,10-11,13H,6,8-9,12H2,1-2H3,(H,24,30)(H,28,29)(H,25,26,27);3-4,7,10-12,16H,5-6,8-9H2,1-2H3,(H,25,26)(H,29,30)(H,22,23,24);5-7,10-11,13H,8-9,12H2,1-4H3,(H,25,26)(H,22,23,24);3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,21,30)(H,25,28)(H,22,23,24)(H,26,27,29)/t3*13-;12-,16?;13-;12-/m000000/s1
InChIKeyBDIOVYWJKHIXAU-ZLGGWFFXSA-N
XLogP19.15
TPSA715.48 Ų
H-Bond Donors18
H-Bond Acceptors60
Rotatable Bonds59
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002836.67
LogP ≤ 519.15
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1060

Analyze N-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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
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
(2S)-N-[6-(amino-methylidene-oxo-lambda6-sulfanyl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;ethyl 2-[[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]sulfonylamino]acetate;(2,2,3,3,5,6,6-heptadeuterio-5-methylpiperazin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;2-methyl-N-[6-(3-methylazetidin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;N-methyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfonamide;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 157435386
(8aS)-7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-1,1'-cyclopropane]-3-one;7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(5-methyl-5,8-diazaspiro[3.5]nonan-8-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 157693471
2-azaspiro[4.5]decan-2-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[3-(hydroxymethyl)piperazin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-hydroxypropyl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
CID 157997389
(3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 158056334
(2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide
CID 158140875
N-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide
CID 158404485
(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylazetidin-3-yl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(4H-pyrazol-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 158434372
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
CID 159246275
CID 159246275
CID 160348151
CID 160348151

Frequently Asked Questions

What is the IUPAC name of N-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide (CID 157313733) is N-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N(C)CC(C)=O)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCC4C(=O)O)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCC4=NCC=N4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4ncn[nH]4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4ncnn4C)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4ncnn4C)cc3s2)nc1.
What is the InChIKey of N-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is BDIOVYWJKHIXAU-ZLGGWFFXSA-N. The full InChI is InChI=1S/2C21H25N9OS2.C21H24N8OS2.C21H24N6O3S2.C21H26N6O2S2.C20H23N9OS2/c2*1-13(7-23-20-24-9-15(32-3)10-25-20)8-26-21-29-16-5-4-14(6-17(16)33-21)19(31)22-11-18-27-12-28-30(18)2;1-13(8-25-20-26-10-15(31-2)11-27-20)9-28-21-29-16-4-3-14(7-17(16)32-21)19(30)24-12-18-22-5-6-23-18;1-12(8-22-20-23-10-14(31-2)11-24-20)9-25-21-26-15-4-3-13(7-17(15)32-21)18(28)27-6-5-16(27)19(29)30;1-13(8-22-20-23-10-16(30-4)11-24-20)9-25-21-26-17-6-5-15(7-18(17)31-21)19(29)27(3)12-14(2)28;1-12(6-22-19-23-8-14(31-2)9-24-19)7-25-20-28-15-4-3-13(5-16(15)32-20)18(30)21-10-17-26-11-27-29-17/h2*4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,22,31)(H,26,29)(H,23,24,25);3-5,7,10-11,13H,6,8-9,12H2,1-2H3,(H,24,30)(H,28,29)(H,25,26,27);3-4,7,10-12,16H,5-6,8-9H2,1-2H3,(H,25,26)(H,29,30)(H,22,23,24);5-7,10-11,13H,8-9,12H2,1-4H3,(H,25,26)(H,22,23,24);3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,21,30)(H,25,28)(H,22,23,24)(H,26,27,29)/t3*13-;12-,16?;13-;12-/m000000/s1.
What are the key properties of N-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide?
N-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 2836.67 g/mol, XLogP of 19.15, 59 rotatable bonds, 18 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4H-imidazol-2-ylmethyl)-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-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 157313733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).