(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C₁₀₄H₁₀₃F₃N₂₀O₈S₇ — CID 159859389

About (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 159859389) has the molecular formula C₁₀₄H₁₀₃F₃N₂₀O₈S₇ and a molecular weight of 2042.56 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 159859389
• Molecular Formula: C₁₀₄H₁₀₃F₃N₂₀O₈S₇
• Molecular Weight: 2042.56 g/mol
• Exact Mass: 2040.63
• IUPAC Name: (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(NC1CCC(Cc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1)c1cccc(-c2ccsc2)n1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccccc5C(F)(F)F)n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5cccs5)n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5cccs5)n4)CC3)n2)S1
• InChI: InChI=1S/C28H26F3N5O2S.C26H27N5O2S2.2C25H25N5O2S2/c29-28(30,31)22-6-2-1-5-21(22)23-7-3-4-20(34-23)16-33-18-10-8-17(9-11-18)14-25-32-13-12-19(35-25)15-24-26(37)36-27(38)39-24;1-16(21-3-2-4-22(30-21)18-10-12-34-15-18)28-19-7-5-17(6-8-19)13-24-27-11-9-20(29-24)14-23-25(32)31-26(33)35-23;2*31-24-22(34-25(32)30-24)14-18-10-11-26-23(29-18)13-16-6-8-17(9-7-16)27-15-19-3-1-4-20(28-19)21-5-2-12-33-21/h1-7,12-13,15,17-18,33H,8-11,14,16H2,(H,36,37,38);2-4,9-12,14-17,19,28H,5-8,13H2,1H3,(H,31,32,33);2*1-5,10-12,14,16-17,27H,6-9,13,15H2,(H,30,31,32)/b24-15-;23-14-;2*22-14-
• InChIKey: NQYBHNOHIYPDBH-OPMIWEGBSA-N
• XLogP: 20.78
• TPSA: 387.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2042.56
LogP ≤ 5	20.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

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-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 159859389) is (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(NC1CCC(Cc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1)c1cccc(-c2ccsc2)n1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccccc5C(F)(F)F)n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5cccs5)n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5cccs5)n4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is NQYBHNOHIYPDBH-OPMIWEGBSA-N. The full InChI is InChI=1S/C28H26F3N5O2S.C26H27N5O2S2.2C25H25N5O2S2/c29-28(30,31)22-6-2-1-5-21(22)23-7-3-4-20(34-23)16-33-18-10-8-17(9-11-18)14-25-32-13-12-19(35-25)15-24-26(37)36-27(38)39-24;1-16(21-3-2-4-22(30-21)18-10-12-34-15-18)28-19-7-5-17(6-8-19)13-24-27-11-9-20(29-24)14-23-25(32)31-26(33)35-23;2*31-24-22(34-25(32)30-24)14-18-10-11-26-23(29-18)13-16-6-8-17(9-7-16)27-15-19-3-1-4-20(28-19)21-5-2-12-33-21/h1-7,12-13,15,17-18,33H,8-11,14,16H2,(H,36,37,38);2-4,9-12,14-17,19,28H,5-8,13H2,1H3,(H,31,32,33);2*1-5,10-12,14,16-17,27H,6-9,13,15H2,(H,30,31,32)/b24-15-;23-14-;2*22-14-.

What are the key properties of (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 2042.56 g/mol, XLogP of 20.78, 28 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione);(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159859389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159859389 — identifiers, structure, computed properties (public domain)

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