3,4,5-triethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C28H31N3O5S — CID 41055472

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

3,4,5-triethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41055472) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3,4,5-triethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 41055472
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: 3,4,5-triethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCOc1cc(C(=O)N(Cc2ccccn2)c2nc3c(OCC)cccc3s2)cc(OCC)c1OCC
• InChI: InChI=1S/C28H31N3O5S/c1-5-33-21-13-11-14-24-25(21)30-28(37-24)31(18-20-12-9-10-15-29-20)27(32)19-16-22(34-6-2)26(36-8-4)23(17-19)35-7-3/h9-17H,5-8,18H2,1-4H3
• InChIKey: LZHQYEHPZLMLKV-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 83.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3,4,5-triethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41055472) is 3,4,5-triethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 3,4,5-triethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCOc1cc(C(=O)N(Cc2ccccn2)c2nc3c(OCC)cccc3s2)cc(OCC)c1OCC.

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

The InChIKey is LZHQYEHPZLMLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-5-33-21-13-11-14-24-25(21)30-28(37-24)31(18-20-12-9-10-15-29-20)27(32)19-16-22(34-6-2)26(36-8-4)23(17-19)35-7-3/h9-17H,5-8,18H2,1-4H3.

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

3,4,5-triethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 521.64 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-triethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41055472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).