N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide

C23H19ClN4OS — CID 22478674

About N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide (PubChem CID 22478674) has the molecular formula C23H19ClN4OS and a molecular weight of 434.95 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide
• PubChem CID: 22478674
• Molecular Formula: C23H19ClN4OS
• Molecular Weight: 434.95 g/mol
• Exact Mass: 434.10
• IUPAC Name: N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(CNc2nc(-c3ccc(Cl)cc3)cs2)cc1
• InChI: InChI=1S/C23H19ClN4OS/c24-18-11-9-16(10-12-18)21-14-30-23(28-21)26-13-15-5-7-17(8-6-15)22(29)27-20-4-2-1-3-19(20)25/h1-12,14H,13,25H2,(H,26,28)(H,27,29)
• InChIKey: POIMCJNHYFNFPS-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 80.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.95
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide (CID 22478674) is N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nc(-c3ccc(Cl)cc3)cs2)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide?

The InChIKey is POIMCJNHYFNFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4OS/c24-18-11-9-16(10-12-18)21-14-30-23(28-21)26-13-15-5-7-17(8-6-15)22(29)27-20-4-2-1-3-19(20)25/h1-12,14H,13,25H2,(H,26,28)(H,27,29).

What are the key properties of N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide has a molecular weight of 434.95 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 22478674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).