N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4-diethoxy-N-(pyridin-3-ylmethyl)benzamide

C26H27N3O5S — CID 43966958

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4-diethoxy-N-(pyridin-3-ylmethyl)benzamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4-diethoxy-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966958) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4-diethoxy-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4-diethoxy-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966958
• Molecular Formula: C26H27N3O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.17
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4-diethoxy-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCOc1ccc(C(=O)N(Cc2cccnc2)c2nc3c(OC)ccc(OC)c3s2)cc1OCC
• InChI: InChI=1S/C26H27N3O5S/c1-5-33-19-10-9-18(14-22(19)34-6-2)25(30)29(16-17-8-7-13-27-15-17)26-28-23-20(31-3)11-12-21(32-4)24(23)35-26/h7-15H,5-6,16H2,1-4H3
• InChIKey: RKGWEWCFNVRIKK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 83.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4-diethoxy-N-(pyridin-3-ylmethyl)benzamide (CID 43966958) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4-diethoxy-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4-diethoxy-N-(pyridin-3-ylmethyl)benzamide is CCOc1ccc(C(=O)N(Cc2cccnc2)c2nc3c(OC)ccc(OC)c3s2)cc1OCC.

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

The InChIKey is RKGWEWCFNVRIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-5-33-19-10-9-18(14-22(19)34-6-2)25(30)29(16-17-8-7-13-27-15-17)26-28-23-20(31-3)11-12-21(32-4)24(23)35-26/h7-15H,5-6,16H2,1-4H3.

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

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4-diethoxy-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 493.59 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4-diethoxy-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).