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

C20H26F3N7O2S — CID 155270282

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

4-[3-[[2-[[2-(azetidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155270282) has the molecular formula C20H26F3N7O2S and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-[3-[[2-[[2-(azetidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[[2-(azetidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 155270282
• Molecular Formula: C20H26F3N7O2S
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.18
• IUPAC Name: 4-[3-[[2-[[2-(azetidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: O=C1CCOCCN1CCCNc1nc(Nc2csc(CN3CCC3)n2)ncc1C(F)(F)F
• InChI: InChI=1S/C20H26F3N7O2S/c21-20(22,23)14-11-25-19(27-15-13-33-16(26-15)12-29-5-2-6-29)28-18(14)24-4-1-7-30-8-10-32-9-3-17(30)31/h11,13H,1-10,12H2,(H2,24,25,27,28)
• InChIKey: ZPLUQJVOZLGMQD-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	2.95
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-(azetidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[2-[[2-(azetidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155270282) is 4-[3-[[2-[[2-(azetidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

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

The canonical SMILES for 4-[3-[[2-[[2-(azetidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is O=C1CCOCCN1CCCNc1nc(Nc2csc(CN3CCC3)n2)ncc1C(F)(F)F.

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

The InChIKey is ZPLUQJVOZLGMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N7O2S/c21-20(22,23)14-11-25-19(27-15-13-33-16(26-15)12-29-5-2-6-29)28-18(14)24-4-1-7-30-8-10-32-9-3-17(30)31/h11,13H,1-10,12H2,(H2,24,25,27,28).

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

4-[3-[[2-[[2-(azetidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 485.54 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[[2-(azetidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155270282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).