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

C22H17Cl2N3OS — CID 43987391

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

3,5-dichloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987391) has the molecular formula C22H17Cl2N3OS and a molecular weight of 442.37 g/mol. Its IUPAC name is 3,5-dichloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987391
• Molecular Formula: C22H17Cl2N3OS
• Molecular Weight: 442.37 g/mol
• Exact Mass: 441.05
• IUPAC Name: 3,5-dichloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1cc(C)c2sc(N(Cc3ccccn3)C(=O)c3cc(Cl)cc(Cl)c3)nc2c1
• InChI: InChI=1S/C22H17Cl2N3OS/c1-13-7-14(2)20-19(8-13)26-22(29-20)27(12-18-5-3-4-6-25-18)21(28)15-9-16(23)11-17(24)10-15/h3-11H,12H2,1-2H3
• InChIKey: DCLDHEQHUPKUBI-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.37
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3,5-dichloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43987391) is 3,5-dichloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 3,5-dichloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1cc(C)c2sc(N(Cc3ccccn3)C(=O)c3cc(Cl)cc(Cl)c3)nc2c1.

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

The InChIKey is DCLDHEQHUPKUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3OS/c1-13-7-14(2)20-19(8-13)26-22(29-20)27(12-18-5-3-4-6-25-18)21(28)15-9-16(23)11-17(24)10-15/h3-11H,12H2,1-2H3.

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

3,5-dichloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 442.37 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).