3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C302H312F9N43O40S9 — CID 167589876

IUPAC3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1ccc(-c2ccc(-c3nc4ccc(CCC#CCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)cc4s3)cc2)cn1.CN(C)c1ccc(-c2ccc(-c3nc4ccc(CCC(F)COCC(F)COc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)cc4s3)cc2)cn1.CN(CCCc1ccc2nc(-c3ccc(-c4ccc(N(C)C)nc4)cc3C(F)(F)F)sc2c1)CCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.COc1ccc2nc(-c3ccc(-c4ccc(CCCOCCOCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)nc4)cc3)sc2c1.COc1ccc2nc(-c3ccc(-c4ccnc(NCCOCCOCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)c4)cc3)cn2c1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCCc2ccc3nc(-c4ccc(-c5ccc(N(C)C)nc5)cc4C(F)(F)F)sc3c2)C(C)(C)C)cc1.O=C1CCC(N2Cc3cc(OCCCOC(=O)NCCOCCNc4ccc(-c5ccc(-c6nc7ccc(F)cc7s6)cc5)cn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C50H56F3N7O6S2.C48H54N6O7S2.C47H54N8O7S.C40H39F3N6O4S.C40H39F2N5O5S.C39H37FN6O7S.C38H33N5O4S/c1-30-44(67-29-56-30)33-12-9-32(10-13-33)25-55-46(63)40-24-36(61)27-60(40)48(64)45(49(2,3)4)58-43(62)28-66-21-20-65-19-7-8-31-11-17-39-41(22-31)68-47(57-39)37-16-14-34(23-38(37)50(51,52)53)35-15-18-42(54-26-35)59(5)6;1-30-43(62-29-51-30)33-10-8-31(9-11-33)25-50-45(57)40-23-37(55)27-54(40)47(58)44(48(2,3)4)53-42(56)28-61-22-21-60-20-6-7-36-17-16-35(26-49-36)32-12-14-34(15-13-32)46-52-39-19-18-38(59-5)24-41(39)63-46;1-30-43(63-29-51-30)34-8-6-31(7-9-34)24-50-45(58)39-23-36(56)25-55(39)46(59)44(47(2,3)4)53-42(57)28-62-21-20-61-19-18-49-40-22-35(16-17-48-40)32-10-12-33(13-11-32)38-27-54-26-37(60-5)14-15-41(54)52-38;1-47(2)35-14-8-26(22-44-35)25-7-10-30(31(21-25)40(41,42)43)38-45-32-12-6-24(19-34(32)54-38)5-4-16-48(3)17-18-53-28-9-11-29-27(20-28)23-49(39(29)52)33-13-15-36(50)46-37(33)51;1-46(2)36-15-9-27(19-43-36)25-5-7-26(8-6-25)39-44-33-13-4-24(17-35(33)53-39)3-10-29(41)21-51-22-30(42)23-52-31-11-12-32-28(18-31)20-47(40(32)50)34-14-16-37(48)45-38(34)49;40-28-7-10-31-33(21-28)54-37(44-31)25-4-2-24(3-5-25)26-6-12-34(43-22-26)41-14-18-51-19-15-42-39(50)53-17-1-16-52-29-8-9-30-27(20-29)23-46(38(30)49)32-11-13-35(47)45-36(32)48;1-42(2)34-17-12-27(22-39-34)25-8-10-26(11-9-25)37-40-31-15-7-24(20-33(31)48-37)6-4-3-5-19-47-29-13-14-30-28(21-29)23-43(38(30)46)32-16-18-35(44)41-36(32)45/h9-18,22-23,26,29,36,40,45,61H,7-8,19-21,24-25,27-28H2,1-6H3,(H,55,63)(H,58,62);8-19,24,26,29,37,40,44,55H,6-7,20-23,25,27-28H2,1-5H3,(H,50,57)(H,53,56);6-17,22,26-27,29,36,39,44,56H,18-21,23-25,28H2,1-5H3,(H,48,49)(H,50,58)(H,53,57);6-12,14,19-22,33H,4-5,13,15-18,23H2,1-3H3,(H,46,50,51);4-9,11-13,15,17-19,29-30,34H,3,10,14,16,20-23H2,1-2H3,(H,45,48,49);2-10,12,20-22,32H,1,11,13-19,23H2,(H,41,43)(H,42,50)(H,45,47,48);7-15,17,20-22,32H,4,6,16,18-19,23H2,1-2H3,(H,41,44,45)/t36-,40+,45-;37-,40+,44?;36-,39+,44?;;;;/m111..../s1
InChIKeyIHIFKGUBCGCKJJ-QGBSNAPOSA-N
MW5643.66 g/mol
LogP46.10
Rot. Bonds103

About 3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167589876) has the molecular formula C302H312F9N43O40S9 and a molecular weight of 5643.66 g/mol. Its IUPAC name is 3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID167589876
Molecular FormulaC302H312F9N43O40S9
Molecular Weight5643.66 g/mol
Exact Mass5639.10
IUPAC Name3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1ccc(-c2ccc(-c3nc4ccc(CCC#CCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)cc4s3)cc2)cn1.CN(C)c1ccc(-c2ccc(-c3nc4ccc(CCC(F)COCC(F)COc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)cc4s3)cc2)cn1.CN(CCCc1ccc2nc(-c3ccc(-c4ccc(N(C)C)nc4)cc3C(F)(F)F)sc2c1)CCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.COc1ccc2nc(-c3ccc(-c4ccc(CCCOCCOCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)nc4)cc3)sc2c1.COc1ccc2nc(-c3ccc(-c4ccnc(NCCOCCOCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)c4)cc3)cn2c1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCCc2ccc3nc(-c4ccc(-c5ccc(N(C)C)nc5)cc4C(F)(F)F)sc3c2)C(C)(C)C)cc1.O=C1CCC(N2Cc3cc(OCCCOC(=O)NCCOCCNc4ccc(-c5ccc(-c6nc7ccc(F)cc7s6)cc5)cn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C50H56F3N7O6S2.C48H54N6O7S2.C47H54N8O7S.C40H39F3N6O4S.C40H39F2N5O5S.C39H37FN6O7S.C38H33N5O4S/c1-30-44(67-29-56-30)33-12-9-32(10-13-33)25-55-46(63)40-24-36(61)27-60(40)48(64)45(49(2,3)4)58-43(62)28-66-21-20-65-19-7-8-31-11-17-39-41(22-31)68-47(57-39)37-16-14-34(23-38(37)50(51,52)53)35-15-18-42(54-26-35)59(5)6;1-30-43(62-29-51-30)33-10-8-31(9-11-33)25-50-45(57)40-23-37(55)27-54(40)47(58)44(48(2,3)4)53-42(56)28-61-22-21-60-20-6-7-36-17-16-35(26-49-36)32-12-14-34(15-13-32)46-52-39-19-18-38(59-5)24-41(39)63-46;1-30-43(63-29-51-30)34-8-6-31(7-9-34)24-50-45(58)39-23-36(56)25-55(39)46(59)44(47(2,3)4)53-42(57)28-62-21-20-61-19-18-49-40-22-35(16-17-48-40)32-10-12-33(13-11-32)38-27-54-26-37(60-5)14-15-41(54)52-38;1-47(2)35-14-8-26(22-44-35)25-7-10-30(31(21-25)40(41,42)43)38-45-32-12-6-24(19-34(32)54-38)5-4-16-48(3)17-18-53-28-9-11-29-27(20-28)23-49(39(29)52)33-13-15-36(50)46-37(33)51;1-46(2)36-15-9-27(19-43-36)25-5-7-26(8-6-25)39-44-33-13-4-24(17-35(33)53-39)3-10-29(41)21-51-22-30(42)23-52-31-11-12-32-28(18-31)20-47(40(32)50)34-14-16-37(48)45-38(34)49;40-28-7-10-31-33(21-28)54-37(44-31)25-4-2-24(3-5-25)26-6-12-34(43-22-26)41-14-18-51-19-15-42-39(50)53-17-1-16-52-29-8-9-30-27(20-29)23-46(38(30)49)32-11-13-35(47)45-36(32)48;1-42(2)34-17-12-27(22-39-34)25-8-10-26(11-9-25)37-40-31-15-7-24(20-33(31)48-37)6-4-3-5-19-47-29-13-14-30-28(21-29)23-43(38(30)46)32-16-18-35(44)41-36(32)45/h9-18,22-23,26,29,36,40,45,61H,7-8,19-21,24-25,27-28H2,1-6H3,(H,55,63)(H,58,62);8-19,24,26,29,37,40,44,55H,6-7,20-23,25,27-28H2,1-5H3,(H,50,57)(H,53,56);6-17,22,26-27,29,36,39,44,56H,18-21,23-25,28H2,1-5H3,(H,48,49)(H,50,58)(H,53,57);6-12,14,19-22,33H,4-5,13,15-18,23H2,1-3H3,(H,46,50,51);4-9,11-13,15,17-19,29-30,34H,3,10,14,16,20-23H2,1-2H3,(H,45,48,49);2-10,12,20-22,32H,1,11,13-19,23H2,(H,41,43)(H,42,50)(H,45,47,48);7-15,17,20-22,32H,4,6,16,18-19,23H2,1-2H3,(H,41,44,45)/t36-,40+,45-;37-,40+,44?;36-,39+,44?;;;;/m111..../s1
InChIKeyIHIFKGUBCGCKJJ-QGBSNAPOSA-N
XLogP46.10
TPSA993.49 Ų
H-Bond Donors16
H-Bond Acceptors74
Rotatable Bonds103
Heavy Atoms403
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005643.66
LogP ≤ 546.10
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1074

Analyze 3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167589876) is 3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CN(C)c1ccc(-c2ccc(-c3nc4ccc(CCC#CCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)cc4s3)cc2)cn1.CN(C)c1ccc(-c2ccc(-c3nc4ccc(CCC(F)COCC(F)COc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)cc4s3)cc2)cn1.CN(CCCc1ccc2nc(-c3ccc(-c4ccc(N(C)C)nc4)cc3C(F)(F)F)sc2c1)CCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.COc1ccc2nc(-c3ccc(-c4ccc(CCCOCCOCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)nc4)cc3)sc2c1.COc1ccc2nc(-c3ccc(-c4ccnc(NCCOCCOCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)c4)cc3)cn2c1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCCc2ccc3nc(-c4ccc(-c5ccc(N(C)C)nc5)cc4C(F)(F)F)sc3c2)C(C)(C)C)cc1.O=C1CCC(N2Cc3cc(OCCCOC(=O)NCCOCCNc4ccc(-c5ccc(-c6nc7ccc(F)cc7s6)cc5)cn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is IHIFKGUBCGCKJJ-QGBSNAPOSA-N. The full InChI is InChI=1S/C50H56F3N7O6S2.C48H54N6O7S2.C47H54N8O7S.C40H39F3N6O4S.C40H39F2N5O5S.C39H37FN6O7S.C38H33N5O4S/c1-30-44(67-29-56-30)33-12-9-32(10-13-33)25-55-46(63)40-24-36(61)27-60(40)48(64)45(49(2,3)4)58-43(62)28-66-21-20-65-19-7-8-31-11-17-39-41(22-31)68-47(57-39)37-16-14-34(23-38(37)50(51,52)53)35-15-18-42(54-26-35)59(5)6;1-30-43(62-29-51-30)33-10-8-31(9-11-33)25-50-45(57)40-23-37(55)27-54(40)47(58)44(48(2,3)4)53-42(56)28-61-22-21-60-20-6-7-36-17-16-35(26-49-36)32-12-14-34(15-13-32)46-52-39-19-18-38(59-5)24-41(39)63-46;1-30-43(63-29-51-30)34-8-6-31(7-9-34)24-50-45(58)39-23-36(56)25-55(39)46(59)44(47(2,3)4)53-42(57)28-62-21-20-61-19-18-49-40-22-35(16-17-48-40)32-10-12-33(13-11-32)38-27-54-26-37(60-5)14-15-41(54)52-38;1-47(2)35-14-8-26(22-44-35)25-7-10-30(31(21-25)40(41,42)43)38-45-32-12-6-24(19-34(32)54-38)5-4-16-48(3)17-18-53-28-9-11-29-27(20-28)23-49(39(29)52)33-13-15-36(50)46-37(33)51;1-46(2)36-15-9-27(19-43-36)25-5-7-26(8-6-25)39-44-33-13-4-24(17-35(33)53-39)3-10-29(41)21-51-22-30(42)23-52-31-11-12-32-28(18-31)20-47(40(32)50)34-14-16-37(48)45-38(34)49;40-28-7-10-31-33(21-28)54-37(44-31)25-4-2-24(3-5-25)26-6-12-34(43-22-26)41-14-18-51-19-15-42-39(50)53-17-1-16-52-29-8-9-30-27(20-29)23-46(38(30)49)32-11-13-35(47)45-36(32)48;1-42(2)34-17-12-27(22-39-34)25-8-10-26(11-9-25)37-40-31-15-7-24(20-33(31)48-37)6-4-3-5-19-47-29-13-14-30-28(21-29)23-43(38(30)46)32-16-18-35(44)41-36(32)45/h9-18,22-23,26,29,36,40,45,61H,7-8,19-21,24-25,27-28H2,1-6H3,(H,55,63)(H,58,62);8-19,24,26,29,37,40,44,55H,6-7,20-23,25,27-28H2,1-5H3,(H,50,57)(H,53,56);6-17,22,26-27,29,36,39,44,56H,18-21,23-25,28H2,1-5H3,(H,48,49)(H,50,58)(H,53,57);6-12,14,19-22,33H,4-5,13,15-18,23H2,1-3H3,(H,46,50,51);4-9,11-13,15,17-19,29-30,34H,3,10,14,16,20-23H2,1-2H3,(H,45,48,49);2-10,12,20-22,32H,1,11,13-19,23H2,(H,41,43)(H,42,50)(H,45,47,48);7-15,17,20-22,32H,4,6,16,18-19,23H2,1-2H3,(H,41,44,45)/t36-,40+,45-;37-,40+,44?;36-,39+,44?;;;;/m111..../s1.
What are the key properties of 3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 5643.66 g/mol, XLogP of 46.10, 103 rotatable bonds, 16 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[4-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-2-fluorobutoxy]-2-fluoropropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[5-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]pent-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[6-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]propyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]propyl N-[2-[2-[[5-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethyl]carbamate;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[3-[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]propoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167589876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).