2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C22H18ClN3O3S — CID 40995614

About 2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40995614) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40995614
• Molecular Formula: C22H18ClN3O3S
• Molecular Weight: 439.92 g/mol
• Exact Mass: 439.08
• IUPAC Name: 2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1cc2nc(N(Cc3cccnc3)C(=O)c3ccccc3Cl)sc2cc1OC
• InChI: InChI=1S/C22H18ClN3O3S/c1-28-18-10-17-20(11-19(18)29-2)30-22(25-17)26(13-14-6-5-9-24-12-14)21(27)15-7-3-4-8-16(15)23/h3-12H,13H2,1-2H3
• InChIKey: TXPWSNGZINNKIT-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 2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40995614) is 2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is COc1cc2nc(N(Cc3cccnc3)C(=O)c3ccccc3Cl)sc2cc1OC.

What is the InChIKey of 2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

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

What are the key properties of 2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

2-chloro-N-(5,6-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 2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40995614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).