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

C22H18ClN3O2S — CID 43986752

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

N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 43986752) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 43986752
• Molecular Formula: C22H18ClN3O2S
• Molecular Weight: 423.93 g/mol
• Exact Mass: 423.08
• IUPAC Name: N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
• SMILES: Cc1ccc(OCC(=O)N(Cc2ccccn2)c2nc3c(Cl)cccc3s2)cc1
• InChI: InChI=1S/C22H18ClN3O2S/c1-15-8-10-17(11-9-15)28-14-20(27)26(13-16-5-2-3-12-24-16)22-25-21-18(23)6-4-7-19(21)29-22/h2-12H,13-14H2,1H3
• InChIKey: JXSTYEWPIHKJLE-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 N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide (CID 43986752) is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide.

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

The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide is Cc1ccc(OCC(=O)N(Cc2ccccn2)c2nc3c(Cl)cccc3s2)cc1.

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

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

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

N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-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 N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 43986752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).