[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate

C25H23N3O2S — CID 110492771

About [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate

[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate (PubChem CID 110492771) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate.

Molecular Properties

• Compound Name: [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate
• PubChem CID: 110492771
• Molecular Formula: C25H23N3O2S
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.15
• IUPAC Name: [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate
• SMILES: Cc1ccc(CCCC(=O)Oc2cccc(Nc3nc(-c4ccccn4)cs3)c2)cc1
• InChI: InChI=1S/C25H23N3O2S/c1-18-11-13-19(14-12-18)6-4-10-24(29)30-21-8-5-7-20(16-21)27-25-28-23(17-31-25)22-9-2-3-15-26-22/h2-3,5,7-9,11-17H,4,6,10H2,1H3,(H,27,28)
• InChIKey: APUWYHLDWHDLMA-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate?

The IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate (CID 110492771) is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate.

What is the SMILES notation for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate?

The canonical SMILES for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate is Cc1ccc(CCCC(=O)Oc2cccc(Nc3nc(-c4ccccn4)cs3)c2)cc1.

What is the InChIKey of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate?

The InChIKey is APUWYHLDWHDLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-18-11-13-19(14-12-18)6-4-10-24(29)30-21-8-5-7-20(16-21)27-25-28-23(17-31-25)22-9-2-3-15-26-22/h2-3,5,7-9,11-17H,4,6,10H2,1H3,(H,27,28).

What are the key properties of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate?

[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate has a molecular weight of 429.55 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate is sourced from PubChem (CID 110492771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).