N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide

C25H25N3O2S — CID 16848545

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 16848545) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 16848545
• Molecular Formula: C25H25N3O2S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.17
• IUPAC Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
• SMILES: COc1ccc(CC(=O)N(Cc2ccccn2)c2nc3cc(C)cc(C)c3s2)cc1C
• InChI: InChI=1S/C25H25N3O2S/c1-16-11-18(3)24-21(12-16)27-25(31-24)28(15-20-7-5-6-10-26-20)23(29)14-19-8-9-22(30-4)17(2)13-19/h5-13H,14-15H2,1-4H3
• InChIKey: GJKVAVJKGVWBST-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide (CID 16848545) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide is COc1ccc(CC(=O)N(Cc2ccccn2)c2nc3cc(C)cc(C)c3s2)cc1C.

What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide?

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

What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide?

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 431.56 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 16848545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).