N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide

C24H26N2O3S — CID 87282880

About N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide

N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide (PubChem CID 87282880) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide.

Molecular Properties

• Compound Name: N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide
• PubChem CID: 87282880
• Molecular Formula: C24H26N2O3S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.17
• IUPAC Name: N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide
• SMILES: CCCCc1ccc(OC)c(-c2csc(NC(=O)c3ccc(CCC=O)cc3)n2)c1
• InChI: InChI=1S/C24H26N2O3S/c1-3-4-6-18-10-13-22(29-2)20(15-18)21-16-30-24(25-21)26-23(28)19-11-8-17(9-12-19)7-5-14-27/h8-16H,3-7H2,1-2H3,(H,25,26,28)
• InChIKey: DEOMAWZATNKASL-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide?

The IUPAC name of N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide (CID 87282880) is N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide.

What is the SMILES notation for N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide?

The canonical SMILES for N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide is CCCCc1ccc(OC)c(-c2csc(NC(=O)c3ccc(CCC=O)cc3)n2)c1.

What is the InChIKey of N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide?

The InChIKey is DEOMAWZATNKASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-3-4-6-18-10-13-22(29-2)20(15-18)21-16-30-24(25-21)26-23(28)19-11-8-17(9-12-19)7-5-14-27/h8-16H,3-7H2,1-2H3,(H,25,26,28).

What are the key properties of N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide?

N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide has a molecular weight of 422.55 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide is sourced from PubChem (CID 87282880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).