2-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide

C25H24ClN3O3S — CID 43966630

About 2-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide

2-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 43966630) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 43966630
• Molecular Formula: C25H24ClN3O3S
• Molecular Weight: 482.01 g/mol
• Exact Mass: 481.12
• IUPAC Name: 2-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
• SMILES: CCOc1ccc2nc(N(Cc3cccnc3)C(=O)C(C)(C)Oc3ccc(Cl)cc3)sc2c1
• InChI: InChI=1S/C25H24ClN3O3S/c1-4-31-20-11-12-21-22(14-20)33-24(28-21)29(16-17-6-5-13-27-15-17)23(30)25(2,3)32-19-9-7-18(26)8-10-19/h5-15H,4,16H2,1-3H3
• InChIKey: PBLOYSXYIYLVGJ-UHFFFAOYSA-N
• XLogP: 6.13
• 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	482.01
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide (CID 43966630) is 2-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide is CCOc1ccc2nc(N(Cc3cccnc3)C(=O)C(C)(C)Oc3ccc(Cl)cc3)sc2c1.

What is the InChIKey of 2-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide?

The InChIKey is PBLOYSXYIYLVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-4-31-20-11-12-21-22(14-20)33-24(28-21)29(16-17-6-5-13-27-15-17)23(30)25(2,3)32-19-9-7-18(26)8-10-19/h5-15H,4,16H2,1-3H3.

What are the key properties of 2-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide?

2-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 482.01 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 43966630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).