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

C23H19Cl2N3O2S — CID 43966625

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

N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-2-methyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 43966625) has the molecular formula C23H19Cl2N3O2S and a molecular weight of 472.40 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-2-methyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 43966625
• Molecular Formula: C23H19Cl2N3O2S
• Molecular Weight: 472.40 g/mol
• Exact Mass: 471.06
• IUPAC Name: N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
• SMILES: CC(C)(Oc1ccc(Cl)cc1)C(=O)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
• InChI: InChI=1S/C23H19Cl2N3O2S/c1-23(2,30-17-10-8-16(24)9-11-17)21(29)28(14-15-5-4-12-26-13-15)22-27-20-18(25)6-3-7-19(20)31-22/h3-13H,14H2,1-2H3
• InChIKey: CPBYMEXSXKGAOB-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.40
LogP ≤ 5	6.39
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-chlorophenoxy)-2-methyl-N-(pyridin-3-ylmethyl)propanamide?

The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-2-methyl-N-(pyridin-3-ylmethyl)propanamide (CID 43966625) is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-2-methyl-N-(pyridin-3-ylmethyl)propanamide.

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

The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-2-methyl-N-(pyridin-3-ylmethyl)propanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1.

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

The InChIKey is CPBYMEXSXKGAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O2S/c1-23(2,30-17-10-8-16(24)9-11-17)21(29)28(14-15-5-4-12-26-13-15)22-27-20-18(25)6-3-7-19(20)31-22/h3-13H,14H2,1-2H3.

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

N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-2-methyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 472.40 g/mol, XLogP of 6.39, 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-chlorophenoxy)-2-methyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 43966625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).