N-[2-(diethylamino)ethyl]-7-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide

C26H31N3O3S — CID 40888119

About N-[2-(diethylamino)ethyl]-7-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide

N-[2-(diethylamino)ethyl]-7-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide (PubChem CID 40888119) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-7-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-7-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
• PubChem CID: 40888119
• Molecular Formula: C26H31N3O3S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.21
• IUPAC Name: N-[2-(diethylamino)ethyl]-7-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
• SMILES: CCOc1cccc2cc(C(=O)N(CCN(CC)CC)c3nc4ccc(CC)cc4s3)oc12
• InChI: InChI=1S/C26H31N3O3S/c1-5-18-12-13-20-23(16-18)33-26(27-20)29(15-14-28(6-2)7-3)25(30)22-17-19-10-9-11-21(31-8-4)24(19)32-22/h9-13,16-17H,5-8,14-15H2,1-4H3
• InChIKey: NYTBABBHLQCOFI-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 58.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-7-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-7-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide (CID 40888119) is N-[2-(diethylamino)ethyl]-7-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-7-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-7-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide is CCOc1cccc2cc(C(=O)N(CCN(CC)CC)c3nc4ccc(CC)cc4s3)oc12.

What is the InChIKey of N-[2-(diethylamino)ethyl]-7-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide?

The InChIKey is NYTBABBHLQCOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-5-18-12-13-20-23(16-18)33-26(27-20)29(15-14-28(6-2)7-3)25(30)22-17-19-10-9-11-21(31-8-4)24(19)32-22/h9-13,16-17H,5-8,14-15H2,1-4H3.

What are the key properties of N-[2-(diethylamino)ethyl]-7-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide?

N-[2-(diethylamino)ethyl]-7-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide has a molecular weight of 465.62 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-7-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40888119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).