[[(1S)-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-1-[2-(7-fluoro-1,2-benzoxazol-3-yl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium

C27H30BrF2N3O2SSi — CID 174160749

About [[(1S)-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-1-[2-(7-fluoro-1,2-benzoxazol-3-yl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium

[[(1S)-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-1-[2-(7-fluoro-1,2-benzoxazol-3-yl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 174160749) has the molecular formula C27H30BrF2N3O2SSi and a molecular weight of 606.61 g/mol. Its IUPAC name is [[(1S)-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-1-[2-(7-fluoro-1,2-benzoxazol-3-yl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

• Compound Name: [[(1S)-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-1-[2-(7-fluoro-1,2-benzoxazol-3-yl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium
• PubChem CID: 174160749
• Molecular Formula: C27H30BrF2N3O2SSi
• Molecular Weight: 606.61 g/mol
• Exact Mass: 605.10
• IUPAC Name: [[(1S)-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-1-[2-(7-fluoro-1,2-benzoxazol-3-yl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium
• SMILES: CC(C)(C)[S+]([O-])N[C@@H](Cc1nc(Br)cc([Si](C)(C)C)c1F)c1ccccc1-c1noc2c(F)cccc12
• InChI: InChI=1S/C27H30BrF2N3O2SSi/c1-27(2,3)36(34)33-20(14-21-24(30)22(37(4,5)6)15-23(28)31-21)16-10-7-8-11-17(16)25-18-12-9-13-19(29)26(18)35-32-25/h7-13,15,20,33H,14H2,1-6H3/t20-,36?/m0/s1
• InChIKey: TTXUOVLIUBPQIR-PIPNLDLUSA-N
• XLogP: 6.81
• TPSA: 74.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(1S)-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-1-[2-(7-fluoro-1,2-benzoxazol-3-yl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium?

The IUPAC name of [[(1S)-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-1-[2-(7-fluoro-1,2-benzoxazol-3-yl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium (CID 174160749) is [[(1S)-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-1-[2-(7-fluoro-1,2-benzoxazol-3-yl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium.

What is the SMILES notation for [[(1S)-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-1-[2-(7-fluoro-1,2-benzoxazol-3-yl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium?

The canonical SMILES for [[(1S)-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-1-[2-(7-fluoro-1,2-benzoxazol-3-yl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H](Cc1nc(Br)cc([Si](C)(C)C)c1F)c1ccccc1-c1noc2c(F)cccc12.

What is the InChIKey of [[(1S)-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-1-[2-(7-fluoro-1,2-benzoxazol-3-yl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium?

The InChIKey is TTXUOVLIUBPQIR-PIPNLDLUSA-N. The full InChI is InChI=1S/C27H30BrF2N3O2SSi/c1-27(2,3)36(34)33-20(14-21-24(30)22(37(4,5)6)15-23(28)31-21)16-10-7-8-11-17(16)25-18-12-9-13-19(29)26(18)35-32-25/h7-13,15,20,33H,14H2,1-6H3/t20-,36?/m0/s1.

What are the key properties of [[(1S)-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-1-[2-(7-fluoro-1,2-benzoxazol-3-yl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium?

[[(1S)-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-1-[2-(7-fluoro-1,2-benzoxazol-3-yl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 606.61 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S)-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)-1-[2-(7-fluoro-1,2-benzoxazol-3-yl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174160749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).