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

C22H28F3N7O2S — CID 163206901

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

3-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one (PubChem CID 163206901) has the molecular formula C22H28F3N7O2S and a molecular weight of 511.57 g/mol. Its IUPAC name is 3-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one.

Molecular Properties

• Compound Name: 3-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one
• PubChem CID: 163206901
• Molecular Formula: C22H28F3N7O2S
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.20
• IUPAC Name: 3-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one
• SMILES: Cc1nc(C2CCN(C)CC2)sc1Nc1ncc(C(F)(F)F)c(NCCCN2CC=COC2=O)n1
• InChI: InChI=1S/C22H28F3N7O2S/c1-14-18(35-19(28-14)15-5-10-31(2)11-6-15)30-20-27-13-16(22(23,24)25)17(29-20)26-7-3-8-32-9-4-12-34-21(32)33/h4,12-13,15H,3,5-11H2,1-2H3,(H2,26,27,29,30)
• InChIKey: DSLNBMBFNPWKEH-UHFFFAOYSA-N
• XLogP: 4.58
• 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	511.57
LogP ≤ 5	4.58
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-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one?

The IUPAC name of 3-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one (CID 163206901) is 3-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one.

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

The canonical SMILES for 3-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one is Cc1nc(C2CCN(C)CC2)sc1Nc1ncc(C(F)(F)F)c(NCCCN2CC=COC2=O)n1.

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

The InChIKey is DSLNBMBFNPWKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N7O2S/c1-14-18(35-19(28-14)15-5-10-31(2)11-6-15)30-20-27-13-16(22(23,24)25)17(29-20)26-7-3-8-32-9-4-12-34-21(32)33/h4,12-13,15H,3,5-11H2,1-2H3,(H2,26,27,29,30).

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

3-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one has a molecular weight of 511.57 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one is sourced from PubChem (CID 163206901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).