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

C25H24ClN3O2S — CID 41319363

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

3-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41319363) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is 3-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 41319363
• Molecular Formula: C25H24ClN3O2S
• Molecular Weight: 466.01 g/mol
• Exact Mass: 465.13
• IUPAC Name: 3-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCCCOc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C)cc(Cl)cc3s2)c1
• InChI: InChI=1S/C25H24ClN3O2S/c1-3-4-12-31-21-10-7-8-18(14-21)24(30)29(16-20-9-5-6-11-27-20)25-28-23-17(2)13-19(26)15-22(23)32-25/h5-11,13-15H,3-4,12,16H2,1-2H3
• InChIKey: DWJDLYGUYSLQMX-UHFFFAOYSA-N
• XLogP: 6.68
• 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	466.01
LogP ≤ 5	6.68
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 3-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 3-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41319363) is 3-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 3-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCCCOc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C)cc(Cl)cc3s2)c1.

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

The InChIKey is DWJDLYGUYSLQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c1-3-4-12-31-21-10-7-8-18(14-21)24(30)29(16-20-9-5-6-11-27-20)25-28-23-17(2)13-19(26)15-22(23)32-25/h5-11,13-15H,3-4,12,16H2,1-2H3.

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

3-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 466.01 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41319363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).