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

C27H25N3O3S — CID 16939346

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

7-ethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 16939346) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 7-ethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 7-ethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 16939346
• Molecular Formula: C27H25N3O3S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.16
• IUPAC Name: 7-ethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• SMILES: CCOc1cccc2cc(C(=O)N(Cc3cccnc3)c3nc4c(C(C)C)cccc4s3)oc12
• InChI: InChI=1S/C27H25N3O3S/c1-4-32-21-11-5-9-19-14-22(33-25(19)21)26(31)30(16-18-8-7-13-28-15-18)27-29-24-20(17(2)3)10-6-12-23(24)34-27/h5-15,17H,4,16H2,1-3H3
• InChIKey: PPVFVBGQDCGKIC-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-ethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide (CID 16939346) is 7-ethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 7-ethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide is CCOc1cccc2cc(C(=O)N(Cc3cccnc3)c3nc4c(C(C)C)cccc4s3)oc12.

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

The InChIKey is PPVFVBGQDCGKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-4-32-21-11-5-9-19-14-22(33-25(19)21)26(31)30(16-18-8-7-13-28-15-18)27-29-24-20(17(2)3)10-6-12-23(24)34-27/h5-15,17H,4,16H2,1-3H3.

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

7-ethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16939346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).