3-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

C21H28F3N7O2S — CID 155270469

About 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

3-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155270469) has the molecular formula C21H28F3N7O2S and a molecular weight of 499.56 g/mol. Its IUPAC name is 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• PubChem CID: 155270469
• Molecular Formula: C21H28F3N7O2S
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: CN1CCC(c2nc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)cs2)CC1
• InChI: InChI=1S/C21H28F3N7O2S/c1-30-9-4-14(5-10-30)18-27-16(13-34-18)28-19-26-12-15(21(22,23)24)17(29-19)25-6-2-7-31-8-3-11-33-20(31)32/h12-14H,2-11H2,1H3,(H2,25,26,28,29)
• InChIKey: NEZOUMIHJOJYMC-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The IUPAC name of 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155270469) is 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

What is the SMILES notation for 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The canonical SMILES for 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CN1CCC(c2nc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)cs2)CC1.

What is the InChIKey of 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The InChIKey is NEZOUMIHJOJYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N7O2S/c1-30-9-4-14(5-10-30)18-27-16(13-34-18)28-19-26-12-15(21(22,23)24)17(29-19)25-6-2-7-31-8-3-11-33-20(31)32/h12-14H,2-11H2,1H3,(H2,25,26,28,29).

What are the key properties of 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

3-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 499.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155270469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).