(5Z)-5-[[2-[[4-[(4-fluorophenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(4-fluorophenyl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-3-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-pyridin-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
C210H208F5N33O18S10 — CID 159563936
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(5Z)-5-[[2-[[4-[(4-fluorophenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(4-fluorophenyl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-3-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-pyridin-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccc(F)cc5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccccc5C(F)(F)F)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccccn5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccco5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5cccs5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccoc5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccsc5)c4)CC3)n2)S1
InChIInChI=1S/C29H27F3N4O2S.C28H27FN4O2S.C27H27N5O2S.2C26H26N4O3S.2C26H26N4O2S2.C22H23FN4O2S/c30-29(31,32)24-7-2-1-6-23(24)20-5-3-4-19(14-20)17-34-21-10-8-18(9-11-21)15-26-33-13-12-22(35-26)16-25-27(37)36-28(38)39-25;29-22-8-6-20(7-9-22)21-3-1-2-19(14-21)17-31-23-10-4-18(5-11-23)15-26-30-13-12-24(32-26)16-25-27(34)33-28(35)36-25;33-26-24(35-27(34)32-26)16-22-11-13-29-25(31-22)15-18-7-9-21(10-8-18)30-17-19-4-3-5-20(14-19)23-6-1-2-12-28-23;31-25-23(34-26(32)30-25)15-21-10-11-27-24(29-21)14-17-6-8-20(9-7-17)28-16-18-3-1-4-19(13-18)22-5-2-12-33-22;31-25-23(34-26(32)30-25)14-22-8-10-27-24(29-22)13-17-4-6-21(7-5-17)28-15-18-2-1-3-19(12-18)20-9-11-33-16-20;31-25-23(34-26(32)30-25)15-21-10-11-27-24(29-21)14-17-6-8-20(9-7-17)28-16-18-3-1-4-19(13-18)22-5-2-12-33-22;31-25-23(34-26(32)30-25)14-22-8-10-27-24(29-22)13-17-4-6-21(7-5-17)28-15-18-2-1-3-19(12-18)20-9-11-33-16-20;23-16-5-1-15(2-6-16)13-25-17-7-3-14(4-8-17)11-20-24-10-9-18(26-20)12-19-21(28)27-22(29)30-19/h1-7,12-14,16,18,21,34H,8-11,15,17H2,(H,36,37,38);1-3,6-9,12-14,16,18,23,31H,4-5,10-11,15,17H2,(H,33,34,35);1-6,11-14,16,18,21,30H,7-10,15,17H2,(H,32,33,34);1-5,10-13,15,17,20,28H,6-9,14,16H2,(H,30,31,32);1-3,8-12,14,16-17,21,28H,4-7,13,15H2,(H,30,31,32);1-5,10-13,15,17,20,28H,6-9,14,16H2,(H,30,31,32);1-3,8-12,14,16-17,21,28H,4-7,13,15H2,(H,30,31,32);1-2,5-6,9-10,12,14,17,25H,3-4,7-8,11,13H2,(H,27,28,29)/b2*25-16-;24-16-;23-15-;23-14-;23-15-;23-14-;19-12-
InChIKeyMGYUTCSISRNELA-WERZXGLBSA-N
MW3897.85 g/mol
LogP41.20
Rot. Bonds55
About (5Z)-5-[[2-[[4-[(4-fluorophenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(4-fluorophenyl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-3-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-pyridin-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
(5Z)-5-[[2-[[4-[(4-fluorophenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(4-fluorophenyl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-3-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-pyridin-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 159563936) has the molecular formula C210H208F5N33O18S10 and a molecular weight of 3897.85 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[(4-fluorophenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(4-fluorophenyl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-3-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-pyridin-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5Z)-5-[[2-[[4-[(4-fluorophenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(4-fluorophenyl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-3-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-pyridin-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione |
|---|---|
| PubChem CID | 159563936 |
| Molecular Formula | C210H208F5N33O18S10 |
| Molecular Weight | 3897.85 g/mol |
| Exact Mass | 3894.35 |
| IUPAC Name | (5Z)-5-[[2-[[4-[(4-fluorophenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(4-fluorophenyl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-3-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-pyridin-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione |
| SMILES | O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccc(F)cc5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccccc5C(F)(F)F)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccccn5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccco5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5cccs5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccoc5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccsc5)c4)CC3)n2)S1 |
| InChI | InChI=1S/C29H27F3N4O2S.C28H27FN4O2S.C27H27N5O2S.2C26H26N4O3S.2C26H26N4O2S2.C22H23FN4O2S/c30-29(31,32)24-7-2-1-6-23(24)20-5-3-4-19(14-20)17-34-21-10-8-18(9-11-21)15-26-33-13-12-22(35-26)16-25-27(37)36-28(38)39-25;29-22-8-6-20(7-9-22)21-3-1-2-19(14-21)17-31-23-10-4-18(5-11-23)15-26-30-13-12-24(32-26)16-25-27(34)33-28(35)36-25;33-26-24(35-27(34)32-26)16-22-11-13-29-25(31-22)15-18-7-9-21(10-8-18)30-17-19-4-3-5-20(14-19)23-6-1-2-12-28-23;31-25-23(34-26(32)30-25)15-21-10-11-27-24(29-21)14-17-6-8-20(9-7-17)28-16-18-3-1-4-19(13-18)22-5-2-12-33-22;31-25-23(34-26(32)30-25)14-22-8-10-27-24(29-22)13-17-4-6-21(7-5-17)28-15-18-2-1-3-19(12-18)20-9-11-33-16-20;31-25-23(34-26(32)30-25)15-21-10-11-27-24(29-21)14-17-6-8-20(9-7-17)28-16-18-3-1-4-19(13-18)22-5-2-12-33-22;31-25-23(34-26(32)30-25)14-22-8-10-27-24(29-22)13-17-4-6-21(7-5-17)28-15-18-2-1-3-19(12-18)20-9-11-33-16-20;23-16-5-1-15(2-6-16)13-25-17-7-3-14(4-8-17)11-20-24-10-9-18(26-20)12-19-21(28)27-22(29)30-19/h1-7,12-14,16,18,21,34H,8-11,15,17H2,(H,36,37,38);1-3,6-9,12-14,16,18,23,31H,4-5,10-11,15,17H2,(H,33,34,35);1-6,11-14,16,18,21,30H,7-10,15,17H2,(H,32,33,34);1-5,10-13,15,17,20,28H,6-9,14,16H2,(H,30,31,32);1-3,8-12,14,16-17,21,28H,4-7,13,15H2,(H,30,31,32);1-5,10-13,15,17,20,28H,6-9,14,16H2,(H,30,31,32);1-3,8-12,14,16-17,21,28H,4-7,13,15H2,(H,30,31,32);1-2,5-6,9-10,12,14,17,25H,3-4,7-8,11,13H2,(H,27,28,29)/b2*25-16-;24-16-;23-15-;23-14-;23-15-;23-14-;19-12- |
| InChIKey | MGYUTCSISRNELA-WERZXGLBSA-N |
| XLogP | 41.20 |
| TPSA | 711.01 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 55 |
| Heavy Atoms | 276 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3897.85 |
| LogP ≤ 5 | 41.20 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 53 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[[2-[[4-[(4-fluorophenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(4-fluorophenyl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-3-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-pyridin-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[[4-[(4-fluorophenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(4-fluorophenyl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-3-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-pyridin-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 159563936) is (5Z)-5-[[2-[[4-[(4-fluorophenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(4-fluorophenyl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-3-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-pyridin-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[[4-[(4-fluorophenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(4-fluorophenyl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-3-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-pyridin-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[[4-[(4-fluorophenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(4-fluorophenyl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-3-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-pyridin-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccc(F)cc5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccccc5C(F)(F)F)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccccn5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccco5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5cccs5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccoc5)c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccsc5)c4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[[4-[(4-fluorophenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(4-fluorophenyl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-3-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-pyridin-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MGYUTCSISRNELA-WERZXGLBSA-N. The full InChI is InChI=1S/C29H27F3N4O2S.C28H27FN4O2S.C27H27N5O2S.2C26H26N4O3S.2C26H26N4O2S2.C22H23FN4O2S/c30-29(31,32)24-7-2-1-6-23(24)20-5-3-4-19(14-20)17-34-21-10-8-18(9-11-21)15-26-33-13-12-22(35-26)16-25-27(37)36-28(38)39-25;29-22-8-6-20(7-9-22)21-3-1-2-19(14-21)17-31-23-10-4-18(5-11-23)15-26-30-13-12-24(32-26)16-25-27(34)33-28(35)36-25;33-26-24(35-27(34)32-26)16-22-11-13-29-25(31-22)15-18-7-9-21(10-8-18)30-17-19-4-3-5-20(14-19)23-6-1-2-12-28-23;31-25-23(34-26(32)30-25)15-21-10-11-27-24(29-21)14-17-6-8-20(9-7-17)28-16-18-3-1-4-19(13-18)22-5-2-12-33-22;31-25-23(34-26(32)30-25)14-22-8-10-27-24(29-22)13-17-4-6-21(7-5-17)28-15-18-2-1-3-19(12-18)20-9-11-33-16-20;31-25-23(34-26(32)30-25)15-21-10-11-27-24(29-21)14-17-6-8-20(9-7-17)28-16-18-3-1-4-19(13-18)22-5-2-12-33-22;31-25-23(34-26(32)30-25)14-22-8-10-27-24(29-22)13-17-4-6-21(7-5-17)28-15-18-2-1-3-19(12-18)20-9-11-33-16-20;23-16-5-1-15(2-6-16)13-25-17-7-3-14(4-8-17)11-20-24-10-9-18(26-20)12-19-21(28)27-22(29)30-19/h1-7,12-14,16,18,21,34H,8-11,15,17H2,(H,36,37,38);1-3,6-9,12-14,16,18,23,31H,4-5,10-11,15,17H2,(H,33,34,35);1-6,11-14,16,18,21,30H,7-10,15,17H2,(H,32,33,34);1-5,10-13,15,17,20,28H,6-9,14,16H2,(H,30,31,32);1-3,8-12,14,16-17,21,28H,4-7,13,15H2,(H,30,31,32);1-5,10-13,15,17,20,28H,6-9,14,16H2,(H,30,31,32);1-3,8-12,14,16-17,21,28H,4-7,13,15H2,(H,30,31,32);1-2,5-6,9-10,12,14,17,25H,3-4,7-8,11,13H2,(H,27,28,29)/b2*25-16-;24-16-;23-15-;23-14-;23-15-;23-14-;19-12-.
What are the key properties of (5Z)-5-[[2-[[4-[(4-fluorophenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(4-fluorophenyl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-3-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-pyridin-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[[4-[(4-fluorophenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(4-fluorophenyl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-3-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-pyridin-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 3897.85 g/mol, XLogP of 41.20, 55 rotatable bonds, 16 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[[4-[(4-fluorophenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(4-fluorophenyl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-3-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-pyridin-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159563936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159563936 — identifiers, structure, computed properties (public domain)
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