5-[[2-[4-[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H27N7O3S — CID 154062208

About 5-[[2-[4-[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062208) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is 5-[[2-[4-[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062208
• Molecular Formula: C25H27N7O3S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.19
• IUPAC Name: 5-[[2-[4-[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1noc(C)c1-c1ccc(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)cn1
• InChI: InChI=1S/C25H27N7O3S/c1-15-22(16(2)35-31-15)20-4-3-18(14-28-20)13-26-12-17-6-9-32(10-7-17)24-27-8-5-19(29-24)11-21-23(33)30-25(34)36-21/h3-5,8,11,14,17,26H,6-7,9-10,12-13H2,1-2H3,(H,30,33,34)
• InChIKey: RIBMLVCUJQGIMU-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 126.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.47
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-[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062208) is 5-[[2-[4-[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-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-[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1noc(C)c1-c1ccc(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)cn1.

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

The InChIKey is RIBMLVCUJQGIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S/c1-15-22(16(2)35-31-15)20-4-3-18(14-28-20)13-26-12-17-6-9-32(10-7-17)24-27-8-5-19(29-24)11-21-23(33)30-25(34)36-21/h3-5,8,11,14,17,26H,6-7,9-10,12-13H2,1-2H3,(H,30,33,34).

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

5-[[2-[4-[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 505.60 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).