N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide

C28H31N3O4S — CID 41016712

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 41016712) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 41016712
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCOc1cc(C(=O)N(Cc2cccnc2)c2nc3cc(C)c(C)cc3s2)cc(OCC)c1OCC
• InChI: InChI=1S/C28H31N3O4S/c1-6-33-23-14-21(15-24(34-7-2)26(23)35-8-3)27(32)31(17-20-10-9-11-29-16-20)28-30-22-12-18(4)19(5)13-25(22)36-28/h9-16H,6-8,17H2,1-5H3
• InChIKey: NLPYDCOJFFWCBY-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide (CID 41016712) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide is CCOc1cc(C(=O)N(Cc2cccnc2)c2nc3cc(C)c(C)cc3s2)cc(OCC)c1OCC.

What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is NLPYDCOJFFWCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-6-33-23-14-21(15-24(34-7-2)26(23)35-8-3)27(32)31(17-20-10-9-11-29-16-20)28-30-22-12-18(4)19(5)13-25(22)36-28/h9-16H,6-8,17H2,1-5H3.

What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide?

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 505.64 g/mol, XLogP of 6.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 41016712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).