4-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C22H18ClN3O3S — CID 40996101

About 4-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40996101) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 4-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40996101
• Molecular Formula: C22H18ClN3O3S
• Molecular Weight: 439.92 g/mol
• Exact Mass: 439.08
• IUPAC Name: 4-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C22H18ClN3O3S/c1-28-17-9-10-18(29-2)20-19(17)25-22(30-20)26(13-14-4-3-11-24-12-14)21(27)15-5-7-16(23)8-6-15/h3-12H,13H2,1-2H3
• InChIKey: WILJTEQJTHRPCG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.92
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40996101) is 4-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 4-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(Cl)cc3)nc12.

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

The InChIKey is WILJTEQJTHRPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-28-17-9-10-18(29-2)20-19(17)25-22(30-20)26(13-14-4-3-11-24-12-14)21(27)15-5-7-16(23)8-6-15/h3-12H,13H2,1-2H3.

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

4-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 439.92 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40996101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).