N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide

C22H20N4O2S — CID 3251695

About N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide

N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide (PubChem CID 3251695) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
• PubChem CID: 3251695
• Molecular Formula: C22H20N4O2S
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.13
• IUPAC Name: N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
• SMILES: CCOc1ccc(-c2csc(C(C#N)=CNc3ccc(NC(C)=O)cc3)n2)cc1
• InChI: InChI=1S/C22H20N4O2S/c1-3-28-20-10-4-16(5-11-20)21-14-29-22(26-21)17(12-23)13-24-18-6-8-19(9-7-18)25-15(2)27/h4-11,13-14,24H,3H2,1-2H3,(H,25,27)
• InChIKey: SQMOQCCBHVSYHH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.50
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide?

The IUPAC name of N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide (CID 3251695) is N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide.

What is the SMILES notation for N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide?

The canonical SMILES for N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide is CCOc1ccc(-c2csc(C(C#N)=CNc3ccc(NC(C)=O)cc3)n2)cc1.

What is the InChIKey of N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide?

The InChIKey is SQMOQCCBHVSYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-3-28-20-10-4-16(5-11-20)21-14-29-22(26-21)17(12-23)13-24-18-6-8-19(9-7-18)25-15(2)27/h4-11,13-14,24H,3H2,1-2H3,(H,25,27).

What are the key properties of N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide?

N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide has a molecular weight of 404.50 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide is sourced from PubChem (CID 3251695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).