4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C26H27N3O2S — CID 40995947

About 4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40995947) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40995947
• Molecular Formula: C26H27N3O2S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.18
• IUPAC Name: 4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCCCOc1ccc(C(=O)N(Cc2cccnc2)c2nc3cc(C)cc(C)c3s2)cc1
• InChI: InChI=1S/C26H27N3O2S/c1-4-5-13-31-22-10-8-21(9-11-22)25(30)29(17-20-7-6-12-27-16-20)26-28-23-15-18(2)14-19(3)24(23)32-26/h6-12,14-16H,4-5,13,17H2,1-3H3
• InChIKey: CGXXAFQVMIRGFW-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40995947) is 4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CCCCOc1ccc(C(=O)N(Cc2cccnc2)c2nc3cc(C)cc(C)c3s2)cc1.

What is the InChIKey of 4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is CGXXAFQVMIRGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-4-5-13-31-22-10-8-21(9-11-22)25(30)29(17-20-7-6-12-27-16-20)26-28-23-15-18(2)14-19(3)24(23)32-26/h6-12,14-16H,4-5,13,17H2,1-3H3.

What are the key properties of 4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 445.59 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40995947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).