2-(4-chlorophenoxy)-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide

C24H22ClN3O3S — CID 43966627

About 2-(4-chlorophenoxy)-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide

2-(4-chlorophenoxy)-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 43966627) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 43966627
• Molecular Formula: C24H22ClN3O3S
• Molecular Weight: 467.98 g/mol
• Exact Mass: 467.11
• IUPAC Name: 2-(4-chlorophenoxy)-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
• SMILES: COc1ccc2sc(N(Cc3cccnc3)C(=O)C(C)(C)Oc3ccc(Cl)cc3)nc2c1
• InChI: InChI=1S/C24H22ClN3O3S/c1-24(2,31-18-8-6-17(25)7-9-18)22(29)28(15-16-5-4-12-26-14-16)23-27-20-13-19(30-3)10-11-21(20)32-23/h4-14H,15H2,1-3H3
• InChIKey: SENXBKROELPFGL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.98
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide (CID 43966627) is 2-(4-chlorophenoxy)-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide is COc1ccc2sc(N(Cc3cccnc3)C(=O)C(C)(C)Oc3ccc(Cl)cc3)nc2c1.

What is the InChIKey of 2-(4-chlorophenoxy)-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide?

The InChIKey is SENXBKROELPFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c1-24(2,31-18-8-6-17(25)7-9-18)22(29)28(15-16-5-4-12-26-14-16)23-27-20-13-19(30-3)10-11-21(20)32-23/h4-14H,15H2,1-3H3.

What are the key properties of 2-(4-chlorophenoxy)-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide?

2-(4-chlorophenoxy)-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 467.98 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 43966627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).