tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium

C25H34F2N4O2SSi — CID 174056261

About tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium

tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium (PubChem CID 174056261) has the molecular formula C25H34F2N4O2SSi and a molecular weight of 520.72 g/mol. Its IUPAC name is tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
• PubChem CID: 174056261
• Molecular Formula: C25H34F2N4O2SSi
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.21
• IUPAC Name: tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
• SMILES: CC(=N[S+]([O-])C(C)(C)C)c1cc(C#C[Si](C)(C)C)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
• InChI: InChI=1S/C25H34F2N4O2SSi/c1-17(29-34(33)24(2,3)4)19-15-18(9-14-35(6,7)8)16-20-21(19)28-23(30(5)22(20)32)31-12-10-25(26,27)11-13-31/h15-16H,10-13H2,1-8H3
• InChIKey: CWBPQGXNGHNXON-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 73.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium?

The IUPAC name of tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium (CID 174056261) is tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1cc(C#C[Si](C)(C)C)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12.

What is the InChIKey of tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium?

The InChIKey is CWBPQGXNGHNXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N4O2SSi/c1-17(29-34(33)24(2,3)4)19-15-18(9-14-35(6,7)8)16-20-21(19)28-23(30(5)22(20)32)31-12-10-25(26,27)11-13-31/h15-16H,10-13H2,1-8H3.

What are the key properties of tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium?

tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium has a molecular weight of 520.72 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 174056261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).