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

C22H30F3N7O2S — CID 155270165

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

4-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155270165) has the molecular formula C22H30F3N7O2S and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 155270165
• Molecular Formula: C22H30F3N7O2S
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.21
• IUPAC Name: 4-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: CN1CCC(c2ncc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)s2)CC1
• InChI: InChI=1S/C22H30F3N7O2S/c1-31-9-4-15(5-10-31)20-27-13-17(35-20)29-21-28-12-16(22(23,24)25)19(30-21)26-6-2-7-32-8-3-11-34-14-18(32)33/h12-13,15H,2-11,14H2,1H3,(H2,26,28,29,30)
• InChIKey: VIXBTCASZZROKV-UHFFFAOYSA-N
• XLogP: 3.56
• 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	3.56
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 4-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The IUPAC name of 4-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155270165) is 4-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

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

The canonical SMILES for 4-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CN1CCC(c2ncc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)s2)CC1.

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

The InChIKey is VIXBTCASZZROKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N7O2S/c1-31-9-4-15(5-10-31)20-27-13-17(35-20)29-21-28-12-16(22(23,24)25)19(30-21)26-6-2-7-32-8-3-11-34-14-18(32)33/h12-13,15H,2-11,14H2,1H3,(H2,26,28,29,30).

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

4-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 513.59 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155270165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).