2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide

C27H37FN4O3SSi — CID 87267293

About 2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide

2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide (PubChem CID 87267293) has the molecular formula C27H37FN4O3SSi and a molecular weight of 544.77 g/mol. Its IUPAC name is 2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide
• PubChem CID: 87267293
• Molecular Formula: C27H37FN4O3SSi
• Molecular Weight: 544.77 g/mol
• Exact Mass: 544.23
• IUPAC Name: 2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide
• SMILES: COc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(Nc2ccc(-c3noc(C)n3)cc2)C(N)=S)c1
• InChI: InChI=1S/C27H37FN4O3SSi/c1-15(2)37(16(3)4,17(5)6)35-23-14-21(33-8)13-22(24(23)28)25(26(29)36)31-20-11-9-19(10-12-20)27-30-18(7)34-32-27/h9-17,25,31H,1-8H3,(H2,29,36)
• InChIKey: KCBUYTVAHISUBA-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 95.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.77
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide?

The IUPAC name of 2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide (CID 87267293) is 2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide.

What is the SMILES notation for 2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide?

The canonical SMILES for 2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide is COc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(Nc2ccc(-c3noc(C)n3)cc2)C(N)=S)c1.

What is the InChIKey of 2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide?

The InChIKey is KCBUYTVAHISUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O3SSi/c1-15(2)37(16(3)4,17(5)6)35-23-14-21(33-8)13-22(24(23)28)25(26(29)36)31-20-11-9-19(10-12-20)27-30-18(7)34-32-27/h9-17,25,31H,1-8H3,(H2,29,36).

What are the key properties of 2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide?

2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide has a molecular weight of 544.77 g/mol, XLogP of 7.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide is sourced from PubChem (CID 87267293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).