(5Z)-5-[[6-methoxy-2-[4-[[(2-methylquinolin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C129H133F3N22O12S9 — CID 159308921

About (5Z)-5-[[6-methoxy-2-[4-[[(2-methylquinolin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[6-methoxy-2-[4-[[(2-methylquinolin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 159308921) has the molecular formula C129H133F3N22O12S9 and a molecular weight of 2529.22 g/mol. Its IUPAC name is (5Z)-5-[[6-methoxy-2-[4-[[(2-methylquinolin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[6-methoxy-2-[4-[[(2-methylquinolin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 159308921
• Molecular Formula: C129H133F3N22O12S9
• Molecular Weight: 2529.22 g/mol
• Exact Mass: 2526.79
• IUPAC Name: (5Z)-5-[[6-methoxy-2-[4-[[(2-methylquinolin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: COc1cc(/C=C2\SC(=O)CC2=O)nc(N2CCC(CCCc3cccc(-c4ccsc4)n3)CC2)n1.COc1cc(/C=C2\SC(=O)CC2=O)nc(N2CCC(CNCc3cc(C)nc4ccccc34)CC2)n1.CSc1nccc(CCCC2CCN(c3nccc(/C=C4\SC(=O)CC4=O)n3)CC2)n1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccnc(-c5ccc(C(F)(F)F)s5)c4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ncccc4-c4cccs4)CC3)n2)S1
• InChI: InChI=1S/C27H25F3N4O2S2.C27H29N5O3S.C27H28N4O3S2.C26H26N4O2S2.C22H25N5O2S2/c28-27(29,30)24-5-4-22(37-24)20-14-18(6-10-31-20)3-1-2-17-8-12-34(13-9-17)26-32-11-7-19(33-26)15-23-21(35)16-25(36)38-23;1-17-11-19(21-5-3-4-6-22(21)29-17)16-28-15-18-7-9-32(10-8-18)27-30-20(13-25(31-27)35-2)12-24-23(33)14-26(34)36-24;1-34-25-15-21(14-24-23(32)16-26(33)36-24)29-27(30-25)31-11-8-18(9-12-31)4-2-5-20-6-3-7-22(28-20)19-10-13-35-17-19;31-22-17-25(32)34-24(22)16-19-8-12-28-26(29-19)30-13-9-18(10-14-30)4-1-6-21-20(5-2-11-27-21)23-7-3-15-33-23;1-30-22-24-10-5-16(26-22)4-2-3-15-7-11-27(12-8-15)21-23-9-6-17(25-21)13-19-18(28)14-20(29)31-19/h4-7,10-11,14-15,17H,1-3,8-9,12-13,16H2;3-6,11-13,18,28H,7-10,14-16H2,1-2H3;3,6-7,10,13-15,17-18H,2,4-5,8-9,11-12,16H2,1H3;2-3,5,7-8,11-12,15-16,18H,1,4,6,9-10,13-14,17H2;5-6,9-10,13,15H,2-4,7-8,11-12,14H2,1H3/b23-15-;24-12-;24-14-;24-16-;19-13-
• InChIKey: LCHADXDYXLUEJD-ISRBUYDASA-N
• XLogP: 24.99
• TPSA: 423.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 43
• Rotatable Bonds: 36
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2529.22
LogP ≤ 5	24.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	43

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-[[6-methoxy-2-[4-[[(2-methylquinolin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[6-methoxy-2-[4-[[(2-methylquinolin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 159308921) is (5Z)-5-[[6-methoxy-2-[4-[[(2-methylquinolin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[6-methoxy-2-[4-[[(2-methylquinolin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[6-methoxy-2-[4-[[(2-methylquinolin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is COc1cc(/C=C2\SC(=O)CC2=O)nc(N2CCC(CCCc3cccc(-c4ccsc4)n3)CC2)n1.COc1cc(/C=C2\SC(=O)CC2=O)nc(N2CCC(CNCc3cc(C)nc4ccccc34)CC2)n1.CSc1nccc(CCCC2CCN(c3nccc(/C=C4\SC(=O)CC4=O)n3)CC2)n1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccnc(-c5ccc(C(F)(F)F)s5)c4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ncccc4-c4cccs4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[6-methoxy-2-[4-[[(2-methylquinolin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is LCHADXDYXLUEJD-ISRBUYDASA-N. The full InChI is InChI=1S/C27H25F3N4O2S2.C27H29N5O3S.C27H28N4O3S2.C26H26N4O2S2.C22H25N5O2S2/c28-27(29,30)24-5-4-22(37-24)20-14-18(6-10-31-20)3-1-2-17-8-12-34(13-9-17)26-32-11-7-19(33-26)15-23-21(35)16-25(36)38-23;1-17-11-19(21-5-3-4-6-22(21)29-17)16-28-15-18-7-9-32(10-8-18)27-30-20(13-25(31-27)35-2)12-24-23(33)14-26(34)36-24;1-34-25-15-21(14-24-23(32)16-26(33)36-24)29-27(30-25)31-11-8-18(9-12-31)4-2-5-20-6-3-7-22(28-20)19-10-13-35-17-19;31-22-17-25(32)34-24(22)16-19-8-12-28-26(29-19)30-13-9-18(10-14-30)4-1-6-21-20(5-2-11-27-21)23-7-3-15-33-23;1-30-22-24-10-5-16(26-22)4-2-3-15-7-11-27(12-8-15)21-23-9-6-17(25-21)13-19-18(28)14-20(29)31-19/h4-7,10-11,14-15,17H,1-3,8-9,12-13,16H2;3-6,11-13,18,28H,7-10,14-16H2,1-2H3;3,6-7,10,13-15,17-18H,2,4-5,8-9,11-12,16H2,1H3;2-3,5,7-8,11-12,15-16,18H,1,4,6,9-10,13-14,17H2;5-6,9-10,13,15H,2-4,7-8,11-12,14H2,1H3/b23-15-;24-12-;24-14-;24-16-;19-13-.

What are the key properties of (5Z)-5-[[6-methoxy-2-[4-[[(2-methylquinolin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[6-methoxy-2-[4-[[(2-methylquinolin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2529.22 g/mol, XLogP of 24.99, 36 rotatable bonds, 1 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[6-methoxy-2-[4-[[(2-methylquinolin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 159308921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).