2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzamide

C23H22N4OS — CID 3641351

About 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzamide

2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzamide (PubChem CID 3641351) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzamide
• PubChem CID: 3641351
• Molecular Formula: C23H22N4OS
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.15
• IUPAC Name: 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzamide
• SMILES: CC(C)Cc1ccc(-c2csc(C(C#N)=CNc3ccccc3C(N)=O)n2)cc1
• InChI: InChI=1S/C23H22N4OS/c1-15(2)11-16-7-9-17(10-8-16)21-14-29-23(27-21)18(12-24)13-26-20-6-4-3-5-19(20)22(25)28/h3-10,13-15,26H,11H2,1-2H3,(H2,25,28)
• InChIKey: WNRIVAIDIYRLBR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 91.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	5.08
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 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzamide?

The IUPAC name of 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzamide (CID 3641351) is 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzamide.

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

The canonical SMILES for 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzamide is CC(C)Cc1ccc(-c2csc(C(C#N)=CNc3ccccc3C(N)=O)n2)cc1.

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

The InChIKey is WNRIVAIDIYRLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-15(2)11-16-7-9-17(10-8-16)21-14-29-23(27-21)18(12-24)13-26-20-6-4-3-5-19(20)22(25)28/h3-10,13-15,26H,11H2,1-2H3,(H2,25,28).

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

2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzamide has a molecular weight of 402.52 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzamide is sourced from PubChem (CID 3641351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).