4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile

C25H30N4O6S — CID 158195587

About 4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile

4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile (PubChem CID 158195587) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is 4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile
• PubChem CID: 158195587
• Molecular Formula: C25H30N4O6S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.19
• IUPAC Name: 4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile
• SMILES: C=S(C)(=O)Nc1cc(Nc2ncc(-c3ccc(C#N)cc3)o2)cc(OCCOCCOCCOC)c1
• InChI: InChI=1S/C25H30N4O6S/c1-31-8-9-32-10-11-33-12-13-34-23-15-21(14-22(16-23)29-36(2,3)30)28-25-27-18-24(35-25)20-6-4-19(17-26)5-7-20/h4-7,14-16,18H,2,8-13H2,1,3H3,(H,27,28)(H,29,30)
• InChIKey: XQLBPQLEBBGRML-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile?

The IUPAC name of 4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile (CID 158195587) is 4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile.

What is the SMILES notation for 4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile?

The canonical SMILES for 4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile is C=S(C)(=O)Nc1cc(Nc2ncc(-c3ccc(C#N)cc3)o2)cc(OCCOCCOCCOC)c1.

What is the InChIKey of 4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile?

The InChIKey is XQLBPQLEBBGRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-31-8-9-32-10-11-33-12-13-34-23-15-21(14-22(16-23)29-36(2,3)30)28-25-27-18-24(35-25)20-6-4-19(17-26)5-7-20/h4-7,14-16,18H,2,8-13H2,1,3H3,(H,27,28)(H,29,30).

What are the key properties of 4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile?

4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile has a molecular weight of 514.60 g/mol, XLogP of 3.69, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 158195587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).