N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide

C23H20ClN3O3S — CID 43966663

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 43966663) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 43966663
• Molecular Formula: C23H20ClN3O3S
• Molecular Weight: 453.95 g/mol
• Exact Mass: 453.09
• IUPAC Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
• SMILES: COc1ccccc1OCC(=O)N(Cc1cccnc1)c1nc2c(C)ccc(Cl)c2s1
• InChI: InChI=1S/C23H20ClN3O3S/c1-15-9-10-17(24)22-21(15)26-23(31-22)27(13-16-6-5-11-25-12-16)20(28)14-30-19-8-4-3-7-18(19)29-2/h3-12H,13-14H2,1-2H3
• InChIKey: PSALCISFHYJXJD-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.95
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide (CID 43966663) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide is COc1ccccc1OCC(=O)N(Cc1cccnc1)c1nc2c(C)ccc(Cl)c2s1.

What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is PSALCISFHYJXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-15-9-10-17(24)22-21(15)26-23(31-22)27(13-16-6-5-11-25-12-16)20(28)14-30-19-8-4-3-7-18(19)29-2/h3-12H,13-14H2,1-2H3.

What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide?

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 453.95 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 43966663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).