N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide

C28H23N3O2S — CID 40982975

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40982975) has the molecular formula C28H23N3O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40982975
• Molecular Formula: C28H23N3O2S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.15
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(-c4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C28H23N3O2S/c1-2-33-24-14-15-25-26(17-24)34-28(30-25)31(19-20-7-6-16-29-18-20)27(32)23-12-10-22(11-13-23)21-8-4-3-5-9-21/h3-18H,2,19H2,1H3
• InChIKey: PYAOBUAHGPXMEN-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide (CID 40982975) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide is CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(-c4ccccc4)cc3)sc2c1.

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

The InChIKey is PYAOBUAHGPXMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2S/c1-2-33-24-14-15-25-26(17-24)34-28(30-25)31(19-20-7-6-16-29-18-20)27(32)23-12-10-22(11-13-23)21-8-4-3-5-9-21/h3-18H,2,19H2,1H3.

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

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 465.58 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40982975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).