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

C24H22ClN3O2S — CID 43994723

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 43994723) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)acetamide
• PubChem CID: 43994723
• Molecular Formula: C24H22ClN3O2S
• Molecular Weight: 451.98 g/mol
• Exact Mass: 451.11
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)acetamide
• SMILES: COc1ccc(Cl)c2sc(N(Cc3ccncc3)C(=O)Cc3ccc(C)cc3C)nc12
• InChI: InChI=1S/C24H22ClN3O2S/c1-15-4-5-18(16(2)12-15)13-21(29)28(14-17-8-10-26-11-9-17)24-27-22-20(30-3)7-6-19(25)23(22)31-24/h4-12H,13-14H2,1-3H3
• InChIKey: IBXYSMPRLIWIFW-UHFFFAOYSA-N
• XLogP: 5.75
• 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	451.98
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)acetamide (CID 43994723) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)acetamide.

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

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)acetamide is COc1ccc(Cl)c2sc(N(Cc3ccncc3)C(=O)Cc3ccc(C)cc3C)nc12.

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

The InChIKey is IBXYSMPRLIWIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-15-4-5-18(16(2)12-15)13-21(29)28(14-17-8-10-26-11-9-17)24-27-22-20(30-3)7-6-19(25)23(22)31-24/h4-12H,13-14H2,1-3H3.

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 451.98 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 43994723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).