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

C26H27N3O4S — CID 41056401

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

3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41056401) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 41056401
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: 3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCCCOc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(OC)ccc(OC)c3s2)c1
• InChI: InChI=1S/C26H27N3O4S/c1-4-5-15-33-20-11-8-9-18(16-20)25(30)29(17-19-10-6-7-14-27-19)26-28-23-21(31-2)12-13-22(32-3)24(23)34-26/h6-14,16H,4-5,15,17H2,1-3H3
• InChIKey: SXYRPKOORYDBCY-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41056401) is 3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCCCOc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(OC)ccc(OC)c3s2)c1.

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

The InChIKey is SXYRPKOORYDBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-4-5-15-33-20-11-8-9-18(16-20)25(30)29(17-19-10-6-7-14-27-19)26-28-23-21(31-2)12-13-22(32-3)24(23)34-26/h6-14,16H,4-5,15,17H2,1-3H3.

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

3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 477.59 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41056401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).