N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

C26H23N3O3S — CID 40890015

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 40890015) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 40890015
• Molecular Formula: C26H23N3O3S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.15
• IUPAC Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• SMILES: CCOc1cccc2cc(C(=O)N(Cc3cccnc3)c3nc4c(C)c(C)ccc4s3)oc12
• InChI: InChI=1S/C26H23N3O3S/c1-4-31-20-9-5-8-19-13-21(32-24(19)20)25(30)29(15-18-7-6-12-27-14-18)26-28-23-17(3)16(2)10-11-22(23)33-26/h5-14H,4,15H2,1-3H3
• InChIKey: MFRZDLTXFGSMNI-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide (CID 40890015) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide is CCOc1cccc2cc(C(=O)N(Cc3cccnc3)c3nc4c(C)c(C)ccc4s3)oc12.

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

The InChIKey is MFRZDLTXFGSMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-4-31-20-9-5-8-19-13-21(32-24(19)20)25(30)29(15-18-7-6-12-27-14-18)26-28-23-17(3)16(2)10-11-22(23)33-26/h5-14H,4,15H2,1-3H3.

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

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40890015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).