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

C22H20N4OS — CID 4209311

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

N-[4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide (PubChem CID 4209311) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is N-[4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
• PubChem CID: 4209311
• Molecular Formula: C22H20N4OS
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.14
• IUPAC Name: N-[4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(NC=C(C#N)c2nc(-c3ccc(C)c(C)c3)cs2)cc1
• InChI: InChI=1S/C22H20N4OS/c1-14-4-5-17(10-15(14)2)21-13-28-22(26-21)18(11-23)12-24-19-6-8-20(9-7-19)25-16(3)27/h4-10,12-13,24H,1-3H3,(H,25,27)
• InChIKey: IKMBVLMDVZZYGV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 77.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.50
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide?

The IUPAC name of N-[4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide (CID 4209311) is N-[4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide.

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

The canonical SMILES for N-[4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide is CC(=O)Nc1ccc(NC=C(C#N)c2nc(-c3ccc(C)c(C)c3)cs2)cc1.

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

The InChIKey is IKMBVLMDVZZYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-14-4-5-17(10-15(14)2)21-13-28-22(26-21)18(11-23)12-24-19-6-8-20(9-7-19)25-16(3)27/h4-10,12-13,24H,1-3H3,(H,25,27).

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

N-[4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide has a molecular weight of 388.50 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide is sourced from PubChem (CID 4209311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).