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

C22H30F3N7O2S — CID 155270475

About 3-[3-[[2-[[5-methyl-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-[[5-methyl-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 155270475) has the molecular formula C22H30F3N7O2S and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-[3-[[2-[[5-methyl-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-[[5-methyl-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: 155270475
• Molecular Formula: C22H30F3N7O2S
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.21
• IUPAC Name: 3-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: Cc1sc(C2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1
• InChI: InChI=1S/C22H30F3N7O2S/c1-14-17(28-19(35-14)15-5-10-31(2)11-6-15)29-20-27-13-16(22(23,24)25)18(30-20)26-7-3-8-32-9-4-12-34-21(32)33/h13,15H,3-12H2,1-2H3,(H2,26,27,29,30)
• InChIKey: DINIFGYJGTWNAL-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 95.51 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	513.59
LogP ≤ 5	4.46
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-[[5-methyl-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-[[5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155270475) is 3-[3-[[2-[[5-methyl-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-[[5-methyl-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-[[5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is Cc1sc(C2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.

What is the InChIKey of 3-[3-[[2-[[5-methyl-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 DINIFGYJGTWNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N7O2S/c1-14-17(28-19(35-14)15-5-10-31(2)11-6-15)29-20-27-13-16(22(23,24)25)18(30-20)26-7-3-8-32-9-4-12-34-21(32)33/h13,15H,3-12H2,1-2H3,(H2,26,27,29,30).

What are the key properties of 3-[3-[[2-[[5-methyl-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-[[5-methyl-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 513.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[[5-methyl-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 155270475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).