tert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide

C170H152F3N29O14S6 — CID 158257776

IUPACtert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N([C@@H](C(=O)Nc3nccs3)c3ccccc3)C4)c(F)c2)CC1.C[C@H](C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O.O=C(Nc1nccs1)C(c1cccc(F)c1)N1Cc2ccc(-c3ccc4[nH]ccc4c3)cc2C1=O.O=C(Nc1nccs1)C(c1ccccn1)N1Cc2ccc(-c3ccc4[nH]ccc4c3)cc2C1=O.O=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2ccc(-c3ccc(CN4CCNCC4)cc3)cc2C1=O.O=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3F)cc2C1=O
InChIInChI=1S/C34H34FN5O4S.C30H29N5O2S.C29H26FN5O2S.C27H19FN4O2S.C26H19N5O2S.C24H25N5O2S/c1-34(2,3)44-33(43)39-16-14-38(15-17-39)25-11-12-26(28(35)20-25)23-9-10-24-21-40(31(42)27(24)19-23)29(22-7-5-4-6-8-22)30(41)37-32-36-13-18-45-32;36-28(33-30-32-14-17-38-30)27(23-4-2-1-3-5-23)35-20-25-11-10-24(18-26(25)29(35)37)22-8-6-21(7-9-22)19-34-15-12-31-13-16-34;30-25-17-22(34-13-10-31-11-14-34)8-9-23(25)20-6-7-21-18-35(28(37)24(21)16-20)26(19-4-2-1-3-5-19)27(36)33-29-32-12-15-38-29;28-21-3-1-2-19(13-21)24(25(33)31-27-30-10-11-35-27)32-15-20-5-4-17(14-22(20)26(32)34)16-6-7-23-18(12-16)8-9-29-23;32-24(30-26-29-11-12-34-26)23(22-3-1-2-9-27-22)31-15-19-5-4-17(14-20(19)25(31)33)16-6-7-21-18(13-16)8-10-28-21;1-16(22(30)27-24-26-10-13-32-24)29-15-19-3-2-18(14-21(19)23(29)31)17-4-6-20(7-5-17)28-11-8-25-9-12-28/h4-13,18-20,29H,14-17,21H2,1-3H3,(H,36,37,41);1-11,14,17-18,27,31H,12-13,15-16,19-20H2,(H,32,33,36);1-9,12,15-17,26,31H,10-11,13-14,18H2,(H,32,33,36);1-14,24,29H,15H2,(H,30,31,33);1-14,23,28H,15H2,(H,29,30,32);2-7,10,13-14,16,25H,8-9,11-12,15H2,1H3,(H,26,27,30)/t29-;27-;26-;;;16-/m111..1/s1
InChIKeyGHMLYYGNXDVBLW-ABQMFTAOSA-N
MW3074.67 g/mol
LogP29.58
Rot. Bonds34

About tert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide

tert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 158257776) has the molecular formula C170H152F3N29O14S6 and a molecular weight of 3074.67 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Nametert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID158257776
Molecular FormulaC170H152F3N29O14S6
Molecular Weight3074.67 g/mol
Exact Mass3072.03
IUPAC Nametert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N([C@@H](C(=O)Nc3nccs3)c3ccccc3)C4)c(F)c2)CC1.C[C@H](C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O.O=C(Nc1nccs1)C(c1cccc(F)c1)N1Cc2ccc(-c3ccc4[nH]ccc4c3)cc2C1=O.O=C(Nc1nccs1)C(c1ccccn1)N1Cc2ccc(-c3ccc4[nH]ccc4c3)cc2C1=O.O=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2ccc(-c3ccc(CN4CCNCC4)cc3)cc2C1=O.O=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3F)cc2C1=O
InChIInChI=1S/C34H34FN5O4S.C30H29N5O2S.C29H26FN5O2S.C27H19FN4O2S.C26H19N5O2S.C24H25N5O2S/c1-34(2,3)44-33(43)39-16-14-38(15-17-39)25-11-12-26(28(35)20-25)23-9-10-24-21-40(31(42)27(24)19-23)29(22-7-5-4-6-8-22)30(41)37-32-36-13-18-45-32;36-28(33-30-32-14-17-38-30)27(23-4-2-1-3-5-23)35-20-25-11-10-24(18-26(25)29(35)37)22-8-6-21(7-9-22)19-34-15-12-31-13-16-34;30-25-17-22(34-13-10-31-11-14-34)8-9-23(25)20-6-7-21-18-35(28(37)24(21)16-20)26(19-4-2-1-3-5-19)27(36)33-29-32-12-15-38-29;28-21-3-1-2-19(13-21)24(25(33)31-27-30-10-11-35-27)32-15-20-5-4-17(14-22(20)26(32)34)16-6-7-23-18(12-16)8-9-29-23;32-24(30-26-29-11-12-34-26)23(22-3-1-2-9-27-22)31-15-19-5-4-17(14-20(19)25(31)33)16-6-7-21-18(13-16)8-10-28-21;1-16(22(30)27-24-26-10-13-32-24)29-15-19-3-2-18(14-21(19)23(29)31)17-4-6-20(7-5-17)28-11-8-25-9-12-28/h4-13,18-20,29H,14-17,21H2,1-3H3,(H,36,37,41);1-11,14,17-18,27,31H,12-13,15-16,19-20H2,(H,32,33,36);1-9,12,15-17,26,31H,10-11,13-14,18H2,(H,32,33,36);1-14,24,29H,15H2,(H,30,31,33);1-14,23,28H,15H2,(H,29,30,32);2-7,10,13-14,16,25H,8-9,11-12,15H2,1H3,(H,26,27,30)/t29-;27-;26-;;;16-/m111..1/s1
InChIKeyGHMLYYGNXDVBLW-ABQMFTAOSA-N
XLogP29.58
TPSA496.86 Ų
H-Bond Donors11
H-Bond Acceptors34
Rotatable Bonds34
Heavy Atoms222
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003074.67
LogP ≤ 529.58
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1034

Analyze tert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide with MolForge

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Related Compounds

2-(5-fluoro-2-methylphenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 124173774
2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 124173854
2-(2,5-difluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 135351569
(2R)-2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 153305169
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 156515746
1-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 157593490
N-[2-(1H-indol-3-yl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-phenylbutan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-5-yl]heptan-1-one
CID 158510520
2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide)
CID 159000196
tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[6-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one
CID 159892103
2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;3-fluoro-4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(3-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 162208532
tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
CID 163695890
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[1-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 172316272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of tert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 158257776) is tert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for tert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for tert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N([C@@H](C(=O)Nc3nccs3)c3ccccc3)C4)c(F)c2)CC1.C[C@H](C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O.O=C(Nc1nccs1)C(c1cccc(F)c1)N1Cc2ccc(-c3ccc4[nH]ccc4c3)cc2C1=O.O=C(Nc1nccs1)C(c1ccccn1)N1Cc2ccc(-c3ccc4[nH]ccc4c3)cc2C1=O.O=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2ccc(-c3ccc(CN4CCNCC4)cc3)cc2C1=O.O=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3F)cc2C1=O.
What is the InChIKey of tert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is GHMLYYGNXDVBLW-ABQMFTAOSA-N. The full InChI is InChI=1S/C34H34FN5O4S.C30H29N5O2S.C29H26FN5O2S.C27H19FN4O2S.C26H19N5O2S.C24H25N5O2S/c1-34(2,3)44-33(43)39-16-14-38(15-17-39)25-11-12-26(28(35)20-25)23-9-10-24-21-40(31(42)27(24)19-23)29(22-7-5-4-6-8-22)30(41)37-32-36-13-18-45-32;36-28(33-30-32-14-17-38-30)27(23-4-2-1-3-5-23)35-20-25-11-10-24(18-26(25)29(35)37)22-8-6-21(7-9-22)19-34-15-12-31-13-16-34;30-25-17-22(34-13-10-31-11-14-34)8-9-23(25)20-6-7-21-18-35(28(37)24(21)16-20)26(19-4-2-1-3-5-19)27(36)33-29-32-12-15-38-29;28-21-3-1-2-19(13-21)24(25(33)31-27-30-10-11-35-27)32-15-20-5-4-17(14-22(20)26(32)34)16-6-7-23-18(12-16)8-9-29-23;32-24(30-26-29-11-12-34-26)23(22-3-1-2-9-27-22)31-15-19-5-4-17(14-20(19)25(31)33)16-6-7-21-18(13-16)8-10-28-21;1-16(22(30)27-24-26-10-13-32-24)29-15-19-3-2-18(14-21(19)23(29)31)17-4-6-20(7-5-17)28-11-8-25-9-12-28/h4-13,18-20,29H,14-17,21H2,1-3H3,(H,36,37,41);1-11,14,17-18,27,31H,12-13,15-16,19-20H2,(H,32,33,36);1-9,12,15-17,26,31H,10-11,13-14,18H2,(H,32,33,36);1-14,24,29H,15H2,(H,30,31,33);1-14,23,28H,15H2,(H,29,30,32);2-7,10,13-14,16,25H,8-9,11-12,15H2,1H3,(H,26,27,30)/t29-;27-;26-;;;16-/m111..1/s1.
What are the key properties of tert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide?
tert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 3074.67 g/mol, XLogP of 29.58, 34 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate;2-(3-fluorophenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-pyridin-2-yl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;(2R)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 158257776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).