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

C28H23N3O2S — CID 41117452

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

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41117452) has the molecular formula C28H23N3O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 41117452
• Molecular Formula: C28H23N3O2S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.15
• IUPAC Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccccc3Oc3ccccc3)nc2c1C
• InChI: InChI=1S/C28H23N3O2S/c1-19-15-16-25-26(20(19)2)30-28(34-25)31(18-21-10-8-9-17-29-21)27(32)23-13-6-7-14-24(23)33-22-11-4-3-5-12-22/h3-17H,18H2,1-2H3
• InChIKey: VVTQYPOIAYHHLP-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-2-ylmethyl)benzamide (CID 41117452) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-2-ylmethyl)benzamide is Cc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccccc3Oc3ccccc3)nc2c1C.

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

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

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

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 465.58 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41117452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).