4-cyano-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C23H18N4OS — CID 18582224

About 4-cyano-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-cyano-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 18582224) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-cyano-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 18582224
• Molecular Formula: C23H18N4OS
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.12
• IUPAC Name: 4-cyano-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccc(C#N)cc3)nc2c1C
• InChI: InChI=1S/C23H18N4OS/c1-15-6-11-20-21(16(15)2)26-23(29-20)27(14-19-5-3-4-12-25-19)22(28)18-9-7-17(13-24)8-10-18/h3-12H,14H2,1-2H3
• InChIKey: IPDVBFQRYBTNMC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 69.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-cyano-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 18582224) is 4-cyano-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-cyano-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccc(C#N)cc3)nc2c1C.

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

The InChIKey is IPDVBFQRYBTNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS/c1-15-6-11-20-21(16(15)2)26-23(29-20)27(14-19-5-3-4-12-25-19)22(28)18-9-7-17(13-24)8-10-18/h3-12H,14H2,1-2H3.

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

4-cyano-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 398.49 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 18582224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).