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

C26H27N3O3S — CID 41362831

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

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 41362831) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 41362831
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)acetamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)Cc3ccc(C(C)C)cc3)nc12
• InChI: InChI=1S/C26H27N3O3S/c1-17(2)19-10-8-18(9-11-19)15-23(30)29(16-20-7-5-6-14-27-20)26-28-24-21(31-3)12-13-22(32-4)25(24)33-26/h5-14,17H,15-16H2,1-4H3
• InChIKey: RMLGBLYKKHUFPP-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)acetamide (CID 41362831) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)acetamide.

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

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)acetamide is COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)Cc3ccc(C(C)C)cc3)nc12.

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

The InChIKey is RMLGBLYKKHUFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-17(2)19-10-8-18(9-11-19)15-23(30)29(16-20-7-5-6-14-27-20)26-28-24-21(31-3)12-13-22(32-4)25(24)33-26/h5-14,17H,15-16H2,1-4H3.

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

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 461.59 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 41362831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).