(5E)-5-[[2-[4-[2-[(6-thiophen-2-yl-2-pyridinyl)methylamino]ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H26N6O2S2 — CID 89077775

About (5E)-5-[[2-[4-[2-[(6-thiophen-2-yl-2-pyridinyl)methylamino]ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[4-[2-[(6-thiophen-2-yl-2-pyridinyl)methylamino]ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89077775) has the molecular formula C25H26N6O2S2 and a molecular weight of 506.66 g/mol. Its IUPAC name is (5E)-5-[[2-[4-[2-[(6-thiophen-2-yl-2-pyridinyl)methylamino]ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-[4-[2-[(6-thiophen-2-yl-2-pyridinyl)methylamino]ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 89077775
• Molecular Formula: C25H26N6O2S2
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.16
• IUPAC Name: (5E)-5-[[2-[4-[2-[(6-thiophen-2-yl-2-pyridinyl)methylamino]ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C\c2ccnc(N3CCC(CCNCc4cccc(-c5cccs5)n4)CC3)n2)S1
• InChI: InChI=1S/C25H26N6O2S2/c32-23-22(35-25(33)30-23)15-18-7-11-27-24(29-18)31-12-8-17(9-13-31)6-10-26-16-19-3-1-4-20(28-19)21-5-2-14-34-21/h1-5,7,11,14-15,17,26H,6,8-10,12-13,16H2,(H,30,32,33)/b22-15+
• InChIKey: ZGFLYWHBFSQPNY-PXLXIMEGSA-N
• XLogP: 4.32
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (5E)-5-[[2-[4-[2-[(6-thiophen-2-yl-2-pyridinyl)methylamino]ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-[4-[2-[(6-thiophen-2-yl-2-pyridinyl)methylamino]ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89077775) is (5E)-5-[[2-[4-[2-[(6-thiophen-2-yl-2-pyridinyl)methylamino]ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[2-[4-[2-[(6-thiophen-2-yl-2-pyridinyl)methylamino]ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[2-[4-[2-[(6-thiophen-2-yl-2-pyridinyl)methylamino]ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccnc(N3CCC(CCNCc4cccc(-c5cccs5)n4)CC3)n2)S1.

What is the InChIKey of (5E)-5-[[2-[4-[2-[(6-thiophen-2-yl-2-pyridinyl)methylamino]ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ZGFLYWHBFSQPNY-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H26N6O2S2/c32-23-22(35-25(33)30-23)15-18-7-11-27-24(29-18)31-12-8-17(9-13-31)6-10-26-16-19-3-1-4-20(28-19)21-5-2-14-34-21/h1-5,7,11,14-15,17,26H,6,8-10,12-13,16H2,(H,30,32,33)/b22-15+.

What are the key properties of (5E)-5-[[2-[4-[2-[(6-thiophen-2-yl-2-pyridinyl)methylamino]ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[2-[4-[2-[(6-thiophen-2-yl-2-pyridinyl)methylamino]ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 506.66 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[4-[2-[(6-thiophen-2-yl-2-pyridinyl)methylamino]ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89077775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).