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

C23H18N4O3S — CID 43966222

About 4-cyano-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-cyano-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966222) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-cyano-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966222
• Molecular Formula: C23H18N4O3S
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.11
• IUPAC Name: 4-cyano-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(C#N)cc3)sc2cc1OC
• InChI: InChI=1S/C23H18N4O3S/c1-29-19-10-18-21(11-20(19)30-2)31-23(26-18)27(14-16-4-3-9-25-13-16)22(28)17-7-5-15(12-24)6-8-17/h3-11,13H,14H2,1-2H3
• InChIKey: CBBFOOWSCTYDJO-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 88.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-cyano-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966222) is 4-cyano-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-cyano-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-cyano-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is COc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(C#N)cc3)sc2cc1OC.

What is the InChIKey of 4-cyano-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is CBBFOOWSCTYDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-29-19-10-18-21(11-20(19)30-2)31-23(26-18)27(14-16-4-3-9-25-13-16)22(28)17-7-5-15(12-24)6-8-17/h3-11,13H,14H2,1-2H3.

What are the key properties of 4-cyano-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-cyano-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 430.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).