4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C26H27N3O3S — CID 41055872

About 4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41055872) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 41055872
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: 4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCCCOc1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(OCC)cc3s2)cc1
• InChI: InChI=1S/C26H27N3O3S/c1-3-5-16-32-21-11-9-19(10-12-21)25(30)29(18-20-8-6-7-15-27-20)26-28-23-14-13-22(31-4-2)17-24(23)33-26/h6-15,17H,3-5,16,18H2,1-2H3
• InChIKey: QKBLOCNDAFNJAZ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41055872) is 4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCCCOc1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(OCC)cc3s2)cc1.

What is the InChIKey of 4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is QKBLOCNDAFNJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-3-5-16-32-21-11-9-19(10-12-21)25(30)29(18-20-8-6-7-15-27-20)26-28-23-14-13-22(31-4-2)17-24(23)33-26/h6-15,17H,3-5,16,18H2,1-2H3.

What are the key properties of 4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 461.59 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41055872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).