[2-pyridin-2-yl-1-[2-[6-(2-trimethylsilylethynyl)-1,2-benzoxazol-3-yl]phenyl]ethyl]carbamic acid

C26H25N3O3Si — CID 174200464

About [2-pyridin-2-yl-1-[2-[6-(2-trimethylsilylethynyl)-1,2-benzoxazol-3-yl]phenyl]ethyl]carbamic acid

[2-pyridin-2-yl-1-[2-[6-(2-trimethylsilylethynyl)-1,2-benzoxazol-3-yl]phenyl]ethyl]carbamic acid (PubChem CID 174200464) has the molecular formula C26H25N3O3Si and a molecular weight of 455.59 g/mol. Its IUPAC name is [2-pyridin-2-yl-1-[2-[6-(2-trimethylsilylethynyl)-1,2-benzoxazol-3-yl]phenyl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-pyridin-2-yl-1-[2-[6-(2-trimethylsilylethynyl)-1,2-benzoxazol-3-yl]phenyl]ethyl]carbamic acid
• PubChem CID: 174200464
• Molecular Formula: C26H25N3O3Si
• Molecular Weight: 455.59 g/mol
• Exact Mass: 455.17
• IUPAC Name: [2-pyridin-2-yl-1-[2-[6-(2-trimethylsilylethynyl)-1,2-benzoxazol-3-yl]phenyl]ethyl]carbamic acid
• SMILES: C[Si](C)(C)C#Cc1ccc2c(-c3ccccc3C(Cc3ccccn3)NC(=O)O)noc2c1
• InChI: InChI=1S/C26H25N3O3Si/c1-33(2,3)15-13-18-11-12-22-24(16-18)32-29-25(22)21-10-5-4-9-20(21)23(28-26(30)31)17-19-8-6-7-14-27-19/h4-12,14,16,23,28H,17H2,1-3H3,(H,30,31)
• InChIKey: FPSXHIOVUZGGAX-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.59
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-pyridin-2-yl-1-[2-[6-(2-trimethylsilylethynyl)-1,2-benzoxazol-3-yl]phenyl]ethyl]carbamic acid?

The IUPAC name of [2-pyridin-2-yl-1-[2-[6-(2-trimethylsilylethynyl)-1,2-benzoxazol-3-yl]phenyl]ethyl]carbamic acid (CID 174200464) is [2-pyridin-2-yl-1-[2-[6-(2-trimethylsilylethynyl)-1,2-benzoxazol-3-yl]phenyl]ethyl]carbamic acid.

What is the SMILES notation for [2-pyridin-2-yl-1-[2-[6-(2-trimethylsilylethynyl)-1,2-benzoxazol-3-yl]phenyl]ethyl]carbamic acid?

The canonical SMILES for [2-pyridin-2-yl-1-[2-[6-(2-trimethylsilylethynyl)-1,2-benzoxazol-3-yl]phenyl]ethyl]carbamic acid is C[Si](C)(C)C#Cc1ccc2c(-c3ccccc3C(Cc3ccccn3)NC(=O)O)noc2c1.

What is the InChIKey of [2-pyridin-2-yl-1-[2-[6-(2-trimethylsilylethynyl)-1,2-benzoxazol-3-yl]phenyl]ethyl]carbamic acid?

The InChIKey is FPSXHIOVUZGGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3Si/c1-33(2,3)15-13-18-11-12-22-24(16-18)32-29-25(22)21-10-5-4-9-20(21)23(28-26(30)31)17-19-8-6-7-14-27-19/h4-12,14,16,23,28H,17H2,1-3H3,(H,30,31).

What are the key properties of [2-pyridin-2-yl-1-[2-[6-(2-trimethylsilylethynyl)-1,2-benzoxazol-3-yl]phenyl]ethyl]carbamic acid?

[2-pyridin-2-yl-1-[2-[6-(2-trimethylsilylethynyl)-1,2-benzoxazol-3-yl]phenyl]ethyl]carbamic acid has a molecular weight of 455.59 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-pyridin-2-yl-1-[2-[6-(2-trimethylsilylethynyl)-1,2-benzoxazol-3-yl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 174200464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).