N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide

C24H23N3O2S — CID 40519458

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 40519458) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 40519458
• Molecular Formula: C24H23N3O2S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.15
• IUPAC Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCOc1ccc(C(=O)N(Cc2ccccn2)c2nc3cc(C)c(C)cc3s2)cc1
• InChI: InChI=1S/C24H23N3O2S/c1-4-29-20-10-8-18(9-11-20)23(28)27(15-19-7-5-6-12-25-19)24-26-21-13-16(2)17(3)14-22(21)30-24/h5-14H,4,15H2,1-3H3
• InChIKey: DIYXISOSSDXWGA-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide (CID 40519458) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide is CCOc1ccc(C(=O)N(Cc2ccccn2)c2nc3cc(C)c(C)cc3s2)cc1.

What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is DIYXISOSSDXWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-4-29-20-10-8-18(9-11-20)23(28)27(15-19-7-5-6-12-25-19)24-26-21-13-16(2)17(3)14-22(21)30-24/h5-14H,4,15H2,1-3H3.

What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide?

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 417.53 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 40519458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).