(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

C118H141N33O6S10 — CID 158056334

IUPAC(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
SMILESCCC1CN(C(=O)c2ccc3nc(N[C@H]4CC[C@H](Nc5ncc(SC)cn5)C4)sc3c2)C1.CO[C@@H]1CCN(C(=O)c2ccc3nc(N[C@H]4CC[C@H](Nc5ncc(SC)cn5)C4)sc3c2)C1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC(C)C5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC(C)CC5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCN(c6ncccn6)CC5)cc4s3)C2)nc1
InChIInChI=1S/C26H29N9OS2.C24H30N6OS2.C23H28N6O2S2.C23H28N6OS2.C22H26N6OS2/c1-37-20-15-29-24(30-16-20)31-18-4-5-19(14-18)32-26-33-21-6-3-17(13-22(21)38-26)23(36)34-9-11-35(12-10-34)25-27-7-2-8-28-25;1-15-7-9-30(10-8-15)22(31)16-3-6-20-21(11-16)33-24(29-20)28-18-5-4-17(12-18)27-23-25-13-19(32-2)14-26-23;1-31-17-7-8-29(13-17)21(30)14-3-6-19-20(9-14)33-23(28-19)27-16-5-4-15(10-16)26-22-24-11-18(32-2)12-25-22;1-3-14-12-29(13-14)21(30)15-4-7-19-20(8-15)32-23(28-19)27-17-6-5-16(9-17)26-22-24-10-18(31-2)11-25-22;1-13-11-28(12-13)20(29)14-3-6-18-19(7-14)31-22(27-18)26-16-5-4-15(8-16)25-21-23-9-17(30-2)10-24-21/h2-3,6-8,13,15-16,18-19H,4-5,9-12,14H2,1H3,(H,32,33)(H,29,30,31);3,6,11,13-15,17-18H,4-5,7-10,12H2,1-2H3,(H,28,29)(H,25,26,27);3,6,9,11-12,15-17H,4-5,7-8,10,13H2,1-2H3,(H,27,28)(H,24,25,26);4,7-8,10-11,14,16-17H,3,5-6,9,12-13H2,1-2H3,(H,27,28)(H,24,25,26);3,6-7,9-10,13,15-16H,4-5,8,11-12H2,1-2H3,(H,26,27)(H,23,24,25)/t18-,19-;17-,18-;15-,16-,17+;16-,17-;15-,16-/m00000/s1
InChIKeyFKCGFULXVZECEG-RLSAFIIYSA-N
MW2438.32 g/mol
LogP22.33
Rot. Bonds33

About (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

(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 (PubChem CID 158056334) has the molecular formula C118H141N33O6S10 and a molecular weight of 2438.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158056334
Molecular FormulaC118H141N33O6S10
Molecular Weight2438.32 g/mol
Exact Mass2435.89
IUPAC Name(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
SMILESCCC1CN(C(=O)c2ccc3nc(N[C@H]4CC[C@H](Nc5ncc(SC)cn5)C4)sc3c2)C1.CO[C@@H]1CCN(C(=O)c2ccc3nc(N[C@H]4CC[C@H](Nc5ncc(SC)cn5)C4)sc3c2)C1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC(C)C5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC(C)CC5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCN(c6ncccn6)CC5)cc4s3)C2)nc1
InChIInChI=1S/C26H29N9OS2.C24H30N6OS2.C23H28N6O2S2.C23H28N6OS2.C22H26N6OS2/c1-37-20-15-29-24(30-16-20)31-18-4-5-19(14-18)32-26-33-21-6-3-17(13-22(21)38-26)23(36)34-9-11-35(12-10-34)25-27-7-2-8-28-25;1-15-7-9-30(10-8-15)22(31)16-3-6-20-21(11-16)33-24(29-20)28-18-5-4-17(12-18)27-23-25-13-19(32-2)14-26-23;1-31-17-7-8-29(13-17)21(30)14-3-6-19-20(9-14)33-23(28-19)27-16-5-4-15(10-16)26-22-24-11-18(32-2)12-25-22;1-3-14-12-29(13-14)21(30)15-4-7-19-20(8-15)32-23(28-19)27-17-6-5-16(9-17)26-22-24-10-18(31-2)11-25-22;1-13-11-28(12-13)20(29)14-3-6-18-19(7-14)31-22(27-18)26-16-5-4-15(8-16)25-21-23-9-17(30-2)10-24-21/h2-3,6-8,13,15-16,18-19H,4-5,9-12,14H2,1H3,(H,32,33)(H,29,30,31);3,6,11,13-15,17-18H,4-5,7-10,12H2,1-2H3,(H,28,29)(H,25,26,27);3,6,9,11-12,15-17H,4-5,7-8,10,13H2,1-2H3,(H,27,28)(H,24,25,26);4,7-8,10-11,14,16-17H,3,5-6,9,12-13H2,1-2H3,(H,27,28)(H,24,25,26);3,6-7,9-10,13,15-16H,4-5,8,11-12H2,1-2H3,(H,26,27)(H,23,24,25)/t18-,19-;17-,18-;15-,16-,17+;16-,17-;15-,16-/m00000/s1
InChIKeyFKCGFULXVZECEG-RLSAFIIYSA-N
XLogP22.33
TPSA453.45 Ų
H-Bond Donors10
H-Bond Acceptors44
Rotatable Bonds33
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002438.32
LogP ≤ 522.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1044

Analyze (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 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
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
(3-aminopiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-[(1R,3R,4S)-3-ethyl-4-hydroxycyclopentyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(2-methylpropan-2-yl)oxy]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;9-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;N-[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]-6-[1-[3-(oxan-4-yl)-1,3-diazetidin-1-yl]ethenyl]-1,3-benzothiazol-2-amine
CID 157153719
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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1CN(C(=O)c2ccc3nc(N[C@H]4CC[C@H](Nc5ncc(SC)cn5)C4)sc3c2)C1.CO[C@@H]1CCN(C(=O)c2ccc3nc(N[C@H]4CC[C@H](Nc5ncc(SC)cn5)C4)sc3c2)C1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC(C)C5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC(C)CC5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCN(c6ncccn6)CC5)cc4s3)C2)nc1.
What is the InChIKey of (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?
The InChIKey is FKCGFULXVZECEG-RLSAFIIYSA-N. The full InChI is InChI=1S/C26H29N9OS2.C24H30N6OS2.C23H28N6O2S2.C23H28N6OS2.C22H26N6OS2/c1-37-20-15-29-24(30-16-20)31-18-4-5-19(14-18)32-26-33-21-6-3-17(13-22(21)38-26)23(36)34-9-11-35(12-10-34)25-27-7-2-8-28-25;1-15-7-9-30(10-8-15)22(31)16-3-6-20-21(11-16)33-24(29-20)28-18-5-4-17(12-18)27-23-25-13-19(32-2)14-26-23;1-31-17-7-8-29(13-17)21(30)14-3-6-19-20(9-14)33-23(28-19)27-16-5-4-15(10-16)26-22-24-11-18(32-2)12-25-22;1-3-14-12-29(13-14)21(30)15-4-7-19-20(8-15)32-23(28-19)27-17-6-5-16(9-17)26-22-24-10-18(31-2)11-25-22;1-13-11-28(12-13)20(29)14-3-6-18-19(7-14)31-22(27-18)26-16-5-4-15(8-16)25-21-23-9-17(30-2)10-24-21/h2-3,6-8,13,15-16,18-19H,4-5,9-12,14H2,1H3,(H,32,33)(H,29,30,31);3,6,11,13-15,17-18H,4-5,7-10,12H2,1-2H3,(H,28,29)(H,25,26,27);3,6,9,11-12,15-17H,4-5,7-8,10,13H2,1-2H3,(H,27,28)(H,24,25,26);4,7-8,10-11,14,16-17H,3,5-6,9,12-13H2,1-2H3,(H,27,28)(H,24,25,26);3,6-7,9-10,13,15-16H,4-5,8,11-12H2,1-2H3,(H,26,27)(H,23,24,25)/t18-,19-;17-,18-;15-,16-,17+;16-,17-;15-,16-/m00000/s1.
What are the key properties of (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?
(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 has a molecular weight of 2438.32 g/mol, XLogP of 22.33, 33 rotatable bonds, 10 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158056334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).