2-(2,4-dimethylphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

C25H25N3O2S — CID 41318873

About 2-(2,4-dimethylphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

2-(2,4-dimethylphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 41318873) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dimethylphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 41318873
• Molecular Formula: C25H25N3O2S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.17
• IUPAC Name: 2-(2,4-dimethylphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CCOc1cccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(C)cc3C)nc12
• InChI: InChI=1S/C25H25N3O2S/c1-4-30-21-8-5-9-22-24(21)27-25(31-22)28(16-19-7-6-12-26-15-19)23(29)14-20-11-10-17(2)13-18(20)3/h5-13,15H,4,14,16H2,1-3H3
• InChIKey: GIANYIUMFNNPIK-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(2,4-dimethylphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 41318873) is 2-(2,4-dimethylphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.

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

The canonical SMILES for 2-(2,4-dimethylphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is CCOc1cccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(C)cc3C)nc12.

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

The InChIKey is GIANYIUMFNNPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-4-30-21-8-5-9-22-24(21)27-25(31-22)28(16-19-7-6-12-26-15-19)23(29)14-20-11-10-17(2)13-18(20)3/h5-13,15H,4,14,16H2,1-3H3.

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

2-(2,4-dimethylphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 431.56 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethylphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 41318873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).