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

C19H24F3N7O4S2 — CID 155270217

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

3-[3-[[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155270217) has the molecular formula C19H24F3N7O4S2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 3-[3-[[2-[[2-(1,1-dioxo-1,4-thiazinan-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-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• PubChem CID: 155270217
• Molecular Formula: C19H24F3N7O4S2
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.13
• IUPAC Name: 3-[3-[[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: O=C1OCCCN1CCCNc1nc(Nc2csc(N3CCS(=O)(=O)CC3)n2)ncc1C(F)(F)F
• InChI: InChI=1S/C19H24F3N7O4S2/c20-19(21,22)13-11-24-16(27-15(13)23-3-1-4-29-5-2-8-33-18(29)30)25-14-12-34-17(26-14)28-6-9-35(31,32)10-7-28/h11-12H,1-10H2,(H2,23,24,25,27)
• InChIKey: RHNZWZGZBCEHSM-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(1,1-dioxo-1,4-thiazinan-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-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155270217) is 3-[3-[[2-[[2-(1,1-dioxo-1,4-thiazinan-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-(1,1-dioxo-1,4-thiazinan-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-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is O=C1OCCCN1CCCNc1nc(Nc2csc(N3CCS(=O)(=O)CC3)n2)ncc1C(F)(F)F.

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

The InChIKey is RHNZWZGZBCEHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O4S2/c20-19(21,22)13-11-24-16(27-15(13)23-3-1-4-29-5-2-8-33-18(29)30)25-14-12-34-17(26-14)28-6-9-35(31,32)10-7-28/h11-12H,1-10H2,(H2,23,24,25,27).

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

3-[3-[[2-[[2-(1,1-dioxo-1,4-thiazinan-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 535.57 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[[2-(1,1-dioxo-1,4-thiazinan-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 155270217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).