tert-butyl-[[1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium

C28H35FN4O6S — CID 175215019

About tert-butyl-[[1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium

tert-butyl-[[1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium (PubChem CID 175215019) has the molecular formula C28H35FN4O6S and a molecular weight of 574.68 g/mol. Its IUPAC name is tert-butyl-[[1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium
• PubChem CID: 175215019
• Molecular Formula: C28H35FN4O6S
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.23
• IUPAC Name: tert-butyl-[[1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium
• SMILES: Cc1ccc(Oc2ccc(F)c(C(CCC3C(=O)NC(=O)N(C4CCOCC4)C3=O)N[S+]([O-])C(C)(C)C)c2)cn1
• InChI: InChI=1S/C28H35FN4O6S/c1-17-5-6-20(16-30-17)39-19-7-9-23(29)22(15-19)24(32-40(37)28(2,3)4)10-8-21-25(34)31-27(36)33(26(21)35)18-11-13-38-14-12-18/h5-7,9,15-16,18,21,24,32H,8,10-14H2,1-4H3,(H,31,34,36)
• InChIKey: UXTQJDJUPGAVSY-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 132.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium (CID 175215019) is tert-butyl-[[1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium is Cc1ccc(Oc2ccc(F)c(C(CCC3C(=O)NC(=O)N(C4CCOCC4)C3=O)N[S+]([O-])C(C)(C)C)c2)cn1.

What is the InChIKey of tert-butyl-[[1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium?

The InChIKey is UXTQJDJUPGAVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O6S/c1-17-5-6-20(16-30-17)39-19-7-9-23(29)22(15-19)24(32-40(37)28(2,3)4)10-8-21-25(34)31-27(36)33(26(21)35)18-11-13-38-14-12-18/h5-7,9,15-16,18,21,24,32H,8,10-14H2,1-4H3,(H,31,34,36).

What are the key properties of tert-butyl-[[1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium?

tert-butyl-[[1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium has a molecular weight of 574.68 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium is sourced from PubChem (CID 175215019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).