(5Z)-5-[[2-[4-[3-(2-aminophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(6-fluoro-2-pyridinyl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(7-fluoroquinolin-2-yl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-(trifluoromethyl)quinolin-4-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C129H130F8N20O13S5 — CID 159699433

About (5Z)-5-[[2-[4-[3-(2-aminophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(6-fluoro-2-pyridinyl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(7-fluoroquinolin-2-yl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-(trifluoromethyl)quinolin-4-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[4-[3-(2-aminophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(6-fluoro-2-pyridinyl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(7-fluoroquinolin-2-yl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-(trifluoromethyl)quinolin-4-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 159699433) has the molecular formula C129H130F8N20O13S5 and a molecular weight of 2480.90 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[3-(2-aminophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(6-fluoro-2-pyridinyl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(7-fluoroquinolin-2-yl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-(trifluoromethyl)quinolin-4-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-[3-(2-aminophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(6-fluoro-2-pyridinyl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(7-fluoroquinolin-2-yl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-(trifluoromethyl)quinolin-4-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 159699433
• Molecular Formula: C129H130F8N20O13S5
• Molecular Weight: 2480.90 g/mol
• Exact Mass: 2478.86
• IUPAC Name: (5Z)-5-[[2-[4-[3-(2-aminophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(6-fluoro-2-pyridinyl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(7-fluoroquinolin-2-yl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-(trifluoromethyl)quinolin-4-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: COc1cc(/C=C2\SC(=O)CC2=O)nc(N2CCC(CCCc3ccc4ccc(F)cc4n3)CC2)n1.COc1cc(/C=C2\SC(=O)CC2=O)nc(N2CCC(CCCc3cccc(F)n3)CC2)n1.Nc1ccccc1CCCC1CCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4cc(C(F)(F)F)nc5ccccc45)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4cccnc4-c4cccc(OC(F)(F)F)c4)CC3)n2)S1
• InChI: InChI=1S/C29H27F3N4O3S.C27H25F3N4O2S.C27H27FN4O3S.C23H25FN4O3S.C23H26N4O2S/c30-29(31,32)39-23-8-2-6-21(16-23)27-20(7-3-12-33-27)5-1-4-19-10-14-36(15-11-19)28-34-13-9-22(35-28)17-25-24(37)18-26(38)40-25;28-27(29,30)24-14-18(20-6-1-2-7-21(20)33-24)5-3-4-17-9-12-34(13-10-17)26-31-11-8-19(32-26)15-23-22(35)16-25(36)37-23;1-35-25-15-21(14-24-23(33)16-26(34)36-24)30-27(31-25)32-11-9-17(10-12-32)3-2-4-20-8-6-18-5-7-19(28)13-22(18)29-20;1-31-21-13-17(12-19-18(29)14-22(30)32-19)26-23(27-21)28-10-8-15(9-11-28)4-2-5-16-6-3-7-20(24)25-16;24-19-7-2-1-5-17(19)6-3-4-16-9-12-27(13-10-16)23-25-11-8-18(26-23)14-21-20(28)15-22(29)30-21/h2-3,6-9,12-13,16-17,19H,1,4-5,10-11,14-15,18H2;1-2,6-8,11,14-15,17H,3-5,9-10,12-13,16H2;5-8,13-15,17H,2-4,9-12,16H2,1H3;3,6-7,12-13,15H,2,4-5,8-11,14H2,1H3;1-2,5,7-8,11,14,16H,3-4,6,9-10,12-13,15,24H2/b25-17-;23-15-;24-14-;19-12-;21-14-
• InChIKey: MXKXRGSPPNMYDN-ZGXBYTOGSA-N
• XLogP: 24.80
• TPSA: 421.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 38
• Rotatable Bonds: 34
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2480.90
LogP ≤ 5	24.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(2-aminophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(6-fluoro-2-pyridinyl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(7-fluoroquinolin-2-yl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-(trifluoromethyl)quinolin-4-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[4-[3-(2-aminophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(6-fluoro-2-pyridinyl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(7-fluoroquinolin-2-yl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-(trifluoromethyl)quinolin-4-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 159699433) is (5Z)-5-[[2-[4-[3-(2-aminophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(6-fluoro-2-pyridinyl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(7-fluoroquinolin-2-yl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-(trifluoromethyl)quinolin-4-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[4-[3-(2-aminophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(6-fluoro-2-pyridinyl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(7-fluoroquinolin-2-yl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-(trifluoromethyl)quinolin-4-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[4-[3-(2-aminophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(6-fluoro-2-pyridinyl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(7-fluoroquinolin-2-yl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-(trifluoromethyl)quinolin-4-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is COc1cc(/C=C2\SC(=O)CC2=O)nc(N2CCC(CCCc3ccc4ccc(F)cc4n3)CC2)n1.COc1cc(/C=C2\SC(=O)CC2=O)nc(N2CCC(CCCc3cccc(F)n3)CC2)n1.Nc1ccccc1CCCC1CCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4cc(C(F)(F)F)nc5ccccc45)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4cccnc4-c4cccc(OC(F)(F)F)c4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[4-[3-(2-aminophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(6-fluoro-2-pyridinyl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(7-fluoroquinolin-2-yl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-(trifluoromethyl)quinolin-4-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is MXKXRGSPPNMYDN-ZGXBYTOGSA-N. The full InChI is InChI=1S/C29H27F3N4O3S.C27H25F3N4O2S.C27H27FN4O3S.C23H25FN4O3S.C23H26N4O2S/c30-29(31,32)39-23-8-2-6-21(16-23)27-20(7-3-12-33-27)5-1-4-19-10-14-36(15-11-19)28-34-13-9-22(35-28)17-25-24(37)18-26(38)40-25;28-27(29,30)24-14-18(20-6-1-2-7-21(20)33-24)5-3-4-17-9-12-34(13-10-17)26-31-11-8-19(32-26)15-23-22(35)16-25(36)37-23;1-35-25-15-21(14-24-23(33)16-26(34)36-24)30-27(31-25)32-11-9-17(10-12-32)3-2-4-20-8-6-18-5-7-19(28)13-22(18)29-20;1-31-21-13-17(12-19-18(29)14-22(30)32-19)26-23(27-21)28-10-8-15(9-11-28)4-2-5-16-6-3-7-20(24)25-16;24-19-7-2-1-5-17(19)6-3-4-16-9-12-27(13-10-16)23-25-11-8-18(26-23)14-21-20(28)15-22(29)30-21/h2-3,6-9,12-13,16-17,19H,1,4-5,10-11,14-15,18H2;1-2,6-8,11,14-15,17H,3-5,9-10,12-13,16H2;5-8,13-15,17H,2-4,9-12,16H2,1H3;3,6-7,12-13,15H,2,4-5,8-11,14H2,1H3;1-2,5,7-8,11,14,16H,3-4,6,9-10,12-13,15,24H2/b25-17-;23-15-;24-14-;19-12-;21-14-.

What are the key properties of (5Z)-5-[[2-[4-[3-(2-aminophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(6-fluoro-2-pyridinyl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(7-fluoroquinolin-2-yl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-(trifluoromethyl)quinolin-4-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[2-[4-[3-(2-aminophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(6-fluoro-2-pyridinyl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(7-fluoroquinolin-2-yl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-(trifluoromethyl)quinolin-4-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2480.90 g/mol, XLogP of 24.80, 34 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-[3-(2-aminophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(6-fluoro-2-pyridinyl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(7-fluoroquinolin-2-yl)propyl]piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-(trifluoromethyl)quinolin-4-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 159699433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).