(5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
C172H172F9N23O20S8 — CID 159813818
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESNc1ccncc1CCCC1CCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4cc(-c5ccco5)cs4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)o4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(-c5ccco5)o4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cc4-c4ccco4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cc4F)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccoc4)CC3)n2)S1
InChIInChI=1S/C29H25F6N3O3S.C27H26FN3O3S.C25H25N3O4S.C25H25N3O3S2.C23H23F2N3O2S.C22H25N5O2S.C21H23N3O3S/c30-28(31,32)19-12-18(13-20(14-19)29(33,34)35)24-5-4-22(41-24)3-1-2-17-7-10-38(11-8-17)27-36-9-6-21(37-27)15-25-23(39)16-26(40)42-25;28-20-7-6-19(22(15-20)24-5-2-14-34-24)4-1-3-18-9-12-31(13-10-18)27-29-11-8-21(30-27)16-25-23(32)17-26(33)35-25;29-20-16-24(30)33-23(20)15-18-8-11-26-25(27-18)28-12-9-17(10-13-28)3-1-4-19-6-7-22(32-19)21-5-2-14-31-21;29-21-15-24(30)33-23(21)14-19-6-9-26-25(27-19)28-10-7-17(8-11-28)3-1-4-20-13-18(16-32-20)22-5-2-12-31-22;24-17-5-4-16(19(25)12-17)3-1-2-15-7-10-28(11-8-15)23-26-9-6-18(27-23)13-21-20(29)14-22(30)31-21;23-18-5-8-24-14-16(18)3-1-2-15-6-10-27(11-7-15)22-25-9-4-17(26-22)12-20-19(28)13-21(29)30-20;25-18-13-20(26)28-19(18)12-17-4-8-22-21(23-17)24-9-5-15(6-10-24)2-1-3-16-7-11-27-14-16/h4-6,9,12-15,17H,1-3,7-8,10-11,16H2;2,5-8,11,14-16,18H,1,3-4,9-10,12-13,17H2;2,5-8,11,14-15,17H,1,3-4,9-10,12-13,16H2;2,5-6,9,12-14,16-17H,1,3-4,7-8,10-11,15H2;4-6,9,12-13,15H,1-3,7-8,10-11,14H2;4-5,8-9,12,14-15H,1-3,6-7,10-11,13H2,(H2,23,24);4,7-8,11-12,14-15H,1-3,5-6,9-10,13H2/b25-15-;25-16-;23-15-;23-14-;21-13-;20-12-;19-12-
InChIKeyNLJCIKCDMBFVBM-WHPMDLRFSA-N
MW3308.93 g/mol
LogP35.75
Rot. Bonds46
About (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
(5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 159813818) has the molecular formula C172H172F9N23O20S8 and a molecular weight of 3308.93 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
Molecular Properties
| Compound Name | (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione |
|---|---|
| PubChem CID | 159813818 |
| Molecular Formula | C172H172F9N23O20S8 |
| Molecular Weight | 3308.93 g/mol |
| Exact Mass | 3306.08 |
| IUPAC Name | (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione |
| SMILES | Nc1ccncc1CCCC1CCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4cc(-c5ccco5)cs4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)o4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(-c5ccco5)o4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cc4-c4ccco4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cc4F)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccoc4)CC3)n2)S1 |
| InChI | InChI=1S/C29H25F6N3O3S.C27H26FN3O3S.C25H25N3O4S.C25H25N3O3S2.C23H23F2N3O2S.C22H25N5O2S.C21H23N3O3S/c30-28(31,32)19-12-18(13-20(14-19)29(33,34)35)24-5-4-22(41-24)3-1-2-17-7-10-38(11-8-17)27-36-9-6-21(37-27)15-25-23(39)16-26(40)42-25;28-20-7-6-19(22(15-20)24-5-2-14-34-24)4-1-3-18-9-12-31(13-10-18)27-29-11-8-21(30-27)16-25-23(32)17-26(33)35-25;29-20-16-24(30)33-23(20)15-18-8-11-26-25(27-18)28-12-9-17(10-13-28)3-1-4-19-6-7-22(32-19)21-5-2-14-31-21;29-21-15-24(30)33-23(21)14-19-6-9-26-25(27-19)28-10-7-17(8-11-28)3-1-4-20-13-18(16-32-20)22-5-2-12-31-22;24-17-5-4-16(19(25)12-17)3-1-2-15-7-10-28(11-8-15)23-26-9-6-18(27-23)13-21-20(29)14-22(30)31-21;23-18-5-8-24-14-16(18)3-1-2-15-6-10-27(11-7-15)22-25-9-4-17(26-22)12-20-19(28)13-21(29)30-20;25-18-13-20(26)28-19(18)12-17-4-8-22-21(23-17)24-9-5-15(6-10-24)2-1-3-16-7-11-27-14-16/h4-6,9,12-15,17H,1-3,7-8,10-11,16H2;2,5-8,11,14-16,18H,1,3-4,9-10,12-13,17H2;2,5-8,11,14-15,17H,1,3-4,9-10,12-13,16H2;2,5-6,9,12-14,16-17H,1,3-4,7-8,10-11,15H2;4-6,9,12-13,15H,1-3,7-8,10-11,14H2;4-5,8-9,12,14-15H,1-3,6-7,10-11,13H2,(H2,23,24);4,7-8,11-12,14-15H,1-3,5-6,9-10,13H2/b25-15-;25-16-;23-15-;23-14-;21-13-;20-12-;19-12- |
| InChIKey | NLJCIKCDMBFVBM-WHPMDLRFSA-N |
| XLogP | 35.75 |
| TPSA | 559.87 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 232 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3308.93 |
| LogP ≤ 5 | 35.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 51 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 159813818) is (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is Nc1ccncc1CCCC1CCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4cc(-c5ccco5)cs4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)o4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(-c5ccco5)o4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cc4-c4ccco4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cc4F)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccoc4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is NLJCIKCDMBFVBM-WHPMDLRFSA-N. The full InChI is InChI=1S/C29H25F6N3O3S.C27H26FN3O3S.C25H25N3O4S.C25H25N3O3S2.C23H23F2N3O2S.C22H25N5O2S.C21H23N3O3S/c30-28(31,32)19-12-18(13-20(14-19)29(33,34)35)24-5-4-22(41-24)3-1-2-17-7-10-38(11-8-17)27-36-9-6-21(37-27)15-25-23(39)16-26(40)42-25;28-20-7-6-19(22(15-20)24-5-2-14-34-24)4-1-3-18-9-12-31(13-10-18)27-29-11-8-21(30-27)16-25-23(32)17-26(33)35-25;29-20-16-24(30)33-23(20)15-18-8-11-26-25(27-18)28-12-9-17(10-13-28)3-1-4-19-6-7-22(32-19)21-5-2-14-31-21;29-21-15-24(30)33-23(21)14-19-6-9-26-25(27-19)28-10-7-17(8-11-28)3-1-4-20-13-18(16-32-20)22-5-2-12-31-22;24-17-5-4-16(19(25)12-17)3-1-2-15-7-10-28(11-8-15)23-26-9-6-18(27-23)13-21-20(29)14-22(30)31-21;23-18-5-8-24-14-16(18)3-1-2-15-6-10-27(11-7-15)22-25-9-4-17(26-22)12-20-19(28)13-21(29)30-20;25-18-13-20(26)28-19(18)12-17-4-8-22-21(23-17)24-9-5-15(6-10-24)2-1-3-16-7-11-27-14-16/h4-6,9,12-15,17H,1-3,7-8,10-11,16H2;2,5-8,11,14-16,18H,1,3-4,9-10,12-13,17H2;2,5-8,11,14-15,17H,1,3-4,9-10,12-13,16H2;2,5-6,9,12-14,16-17H,1,3-4,7-8,10-11,15H2;4-6,9,12-13,15H,1-3,7-8,10-11,14H2;4-5,8-9,12,14-15H,1-3,6-7,10-11,13H2,(H2,23,24);4,7-8,11-12,14-15H,1-3,5-6,9-10,13H2/b25-15-;25-16-;23-15-;23-14-;21-13-;20-12-;19-12-.
What are the key properties of (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 3308.93 g/mol, XLogP of 35.75, 46 rotatable bonds, 1 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 159813818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 159813818 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.