N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide

C24H23N3O4S — CID 43986731

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

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 43986731) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 43986731
• Molecular Formula: C24H23N3O4S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.14
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)COc3cccc(C)c3)nc12
• InChI: InChI=1S/C24H23N3O4S/c1-16-7-6-9-18(13-16)31-15-21(28)27(14-17-8-4-5-12-25-17)24-26-22-19(29-2)10-11-20(30-3)23(22)32-24/h4-13H,14-15H2,1-3H3
• InChIKey: TWJJGBOOVVLNJH-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide (CID 43986731) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide.

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

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide is COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)COc3cccc(C)c3)nc12.

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

The InChIKey is TWJJGBOOVVLNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-16-7-6-9-18(13-16)31-15-21(28)27(14-17-8-4-5-12-25-17)24-26-22-19(29-2)10-11-20(30-3)23(22)32-24/h4-13H,14-15H2,1-3H3.

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

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 449.53 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 43986731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).