2-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

C22H18ClN3O2S — CID 41055322

About 2-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

2-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 41055322) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 41055322
• Molecular Formula: C22H18ClN3O2S
• Molecular Weight: 423.93 g/mol
• Exact Mass: 423.08
• IUPAC Name: 2-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• SMILES: Cc1cccc2sc(N(Cc3ccccn3)C(=O)COc3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C22H18ClN3O2S/c1-15-5-4-7-19-21(15)25-22(29-19)26(13-17-6-2-3-12-24-17)20(27)14-28-18-10-8-16(23)9-11-18/h2-12H,13-14H2,1H3
• InChIKey: HNPBKCAHABPFBI-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.93
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 41055322) is 2-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is Cc1cccc2sc(N(Cc3ccccn3)C(=O)COc3ccc(Cl)cc3)nc12.

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

The InChIKey is HNPBKCAHABPFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-15-5-4-7-19-21(15)25-22(29-19)26(13-17-6-2-3-12-24-17)20(27)14-28-18-10-8-16(23)9-11-18/h2-12H,13-14H2,1H3.

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

2-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 423.93 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 41055322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).