N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide

C28H23N3O3S — CID 40996072

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40996072) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40996072
• Molecular Formula: C28H23N3O3S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.15
• IUPAC Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3cccc(Oc4ccccc4)c3)nc12
• InChI: InChI=1S/C28H23N3O3S/c1-19-13-14-24(33-2)25-26(19)35-28(30-25)31(18-20-8-7-15-29-17-20)27(32)21-9-6-12-23(16-21)34-22-10-4-3-5-11-22/h3-17H,18H2,1-2H3
• InChIKey: VJBSBRYFEZFBMU-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide (CID 40996072) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3cccc(Oc4ccccc4)c3)nc12.

What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is VJBSBRYFEZFBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-19-13-14-24(33-2)25-26(19)35-28(30-25)31(18-20-8-7-15-29-17-20)27(32)21-9-6-12-23(16-21)34-22-10-4-3-5-11-22/h3-17H,18H2,1-2H3.

What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide?

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 481.58 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40996072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).