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

C20H28F3N7O4S2 — CID 155270536

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

3-[3-[[2-[[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-5-methyl-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155270536) has the molecular formula C20H28F3N7O4S2 and a molecular weight of 551.62 g/mol. Its IUPAC name is 3-[3-[[2-[[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-5-methyl-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-dihydroxy-1,4-thiazinan-4-yl)-5-methyl-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• PubChem CID: 155270536
• Molecular Formula: C20H28F3N7O4S2
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.16
• IUPAC Name: 3-[3-[[2-[[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-5-methyl-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: Cc1sc(N2CCS(O)(O)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1
• InChI: InChI=1S/C20H28F3N7O4S2/c1-13-15(28-18(35-13)29-7-10-36(32,33)11-8-29)26-17-25-12-14(20(21,22)23)16(27-17)24-4-2-5-30-6-3-9-34-19(30)31/h12,32-33H,2-11H2,1H3,(H2,24,25,26,27)
• InChIKey: OORKGKITFHQMRJ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 135.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
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-dihydroxy-1,4-thiazinan-4-yl)-5-methyl-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-dihydroxy-1,4-thiazinan-4-yl)-5-methyl-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155270536) is 3-[3-[[2-[[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-5-methyl-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-dihydroxy-1,4-thiazinan-4-yl)-5-methyl-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-dihydroxy-1,4-thiazinan-4-yl)-5-methyl-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is Cc1sc(N2CCS(O)(O)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.

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

The InChIKey is OORKGKITFHQMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N7O4S2/c1-13-15(28-18(35-13)29-7-10-36(32,33)11-8-29)26-17-25-12-14(20(21,22)23)16(27-17)24-4-2-5-30-6-3-9-34-19(30)31/h12,32-33H,2-11H2,1H3,(H2,24,25,26,27).

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

3-[3-[[2-[[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-5-methyl-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 551.62 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-5-methyl-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155270536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).