N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide

C22H18FN3O2S — CID 40508154

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40508154) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40508154
• Molecular Formula: C22H18FN3O2S
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.11
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccccc3F)sc2c1
• InChI: InChI=1S/C22H18FN3O2S/c1-2-28-16-9-10-19-20(12-16)29-22(25-19)26(14-15-6-5-11-24-13-15)21(27)17-7-3-4-8-18(17)23/h3-13H,2,14H2,1H3
• InChIKey: SNAMVBZIPNIYCB-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide (CID 40508154) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide is CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccccc3F)sc2c1.

What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is SNAMVBZIPNIYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-2-28-16-9-10-19-20(12-16)29-22(25-19)26(14-15-6-5-11-24-13-15)21(27)17-7-3-4-8-18(17)23/h3-13H,2,14H2,1H3.

What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide?

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 407.47 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40508154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).