5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-5-fluoro-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H25FN6O4S — CID 154062433

About 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-5-fluoro-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-5-fluoro-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062433) has the molecular formula C27H25FN6O4S and a molecular weight of 548.60 g/mol. Its IUPAC name is 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-5-fluoro-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-5-fluoro-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062433
• Molecular Formula: C27H25FN6O4S
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.16
• IUPAC Name: 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-5-fluoro-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(-c5ccc6c(c5)OCO6)ncc4F)CC3)n2)S1
• InChI: InChI=1S/C27H25FN6O4S/c28-20-14-31-21(17-1-2-22-23(10-17)38-15-37-22)9-18(20)13-29-12-16-4-7-34(8-5-16)26-30-6-3-19(32-26)11-24-25(35)33-27(36)39-24/h1-3,6,9-11,14,16,29H,4-5,7-8,12-13,15H2,(H,33,35,36)
• InChIKey: LKCZDWGXSJOLGD-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-5-fluoro-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-5-fluoro-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062433) is 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-5-fluoro-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-5-fluoro-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-5-fluoro-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(-c5ccc6c(c5)OCO6)ncc4F)CC3)n2)S1.

What is the InChIKey of 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-5-fluoro-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is LKCZDWGXSJOLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O4S/c28-20-14-31-21(17-1-2-22-23(10-17)38-15-37-22)9-18(20)13-29-12-16-4-7-34(8-5-16)26-30-6-3-19(32-26)11-24-25(35)33-27(36)39-24/h1-3,6,9-11,14,16,29H,4-5,7-8,12-13,15H2,(H,33,35,36).

What are the key properties of 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-5-fluoro-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-5-fluoro-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 548.60 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-5-fluoro-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).