2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C22H17Cl2N3O3S — CID 40996119

About 2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40996119) has the molecular formula C22H17Cl2N3O3S and a molecular weight of 474.37 g/mol. Its IUPAC name is 2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40996119
• Molecular Formula: C22H17Cl2N3O3S
• Molecular Weight: 474.37 g/mol
• Exact Mass: 473.04
• IUPAC Name: 2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3cc(Cl)ccc3Cl)nc12
• InChI: InChI=1S/C22H17Cl2N3O3S/c1-29-17-7-8-18(30-2)20-19(17)26-22(31-20)27(12-13-4-3-9-25-11-13)21(28)15-10-14(23)5-6-16(15)24/h3-11H,12H2,1-2H3
• InChIKey: SBZDITPHTGBOFM-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.37
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40996119) is 2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3cc(Cl)ccc3Cl)nc12.

What is the InChIKey of 2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is SBZDITPHTGBOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O3S/c1-29-17-7-8-18(30-2)20-19(17)26-22(31-20)27(12-13-4-3-9-25-11-13)21(28)15-10-14(23)5-6-16(15)24/h3-11H,12H2,1-2H3.

What are the key properties of 2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 474.37 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40996119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).