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

C24H21N3O2S — CID 18572619

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

4-acetyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 18572619) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-acetyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-acetyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 18572619
• Molecular Formula: C24H21N3O2S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.14
• IUPAC Name: 4-acetyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CC(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3cc(C)cc(C)c3s2)cc1
• InChI: InChI=1S/C24H21N3O2S/c1-15-11-16(2)22-21(12-15)26-24(30-22)27(14-18-5-4-10-25-13-18)23(29)20-8-6-19(7-9-20)17(3)28/h4-13H,14H2,1-3H3
• InChIKey: KKCIWAXXXQGFEH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 63.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-acetyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 18572619) is 4-acetyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 4-acetyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CC(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3cc(C)cc(C)c3s2)cc1.

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

The InChIKey is KKCIWAXXXQGFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-15-11-16(2)22-21(12-15)26-24(30-22)27(14-18-5-4-10-25-13-18)23(29)20-8-6-19(7-9-20)17(3)28/h4-13H,14H2,1-3H3.

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

4-acetyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 415.52 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 18572619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).