2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide

C36H37FN2O3S — CID 171474463

About 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide

2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide (PubChem CID 171474463) has the molecular formula C36H37FN2O3S and a molecular weight of 596.77 g/mol. Its IUPAC name is 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide
• PubChem CID: 171474463
• Molecular Formula: C36H37FN2O3S
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.25
• IUPAC Name: 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide
• SMILES: COc1ccc(C23CCC(CN(C(=O)CC45CC(F)(C4)C5)c4cccc(-c5ccc6nc(C)sc6c5)c4)(CC2)CO3)cc1
• InChI: InChI=1S/C36H37FN2O3S/c1-24-38-30-11-6-26(17-31(30)43-24)25-4-3-5-28(16-25)39(32(40)18-34-19-35(37,20-34)21-34)22-33-12-14-36(15-13-33,42-23-33)27-7-9-29(41-2)10-8-27/h3-11,16-17H,12-15,18-23H2,1-2H3
• InChIKey: PHHRHGUKDVVJFB-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide?

The IUPAC name of 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide (CID 171474463) is 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide.

What is the SMILES notation for 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide?

The canonical SMILES for 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide is COc1ccc(C23CCC(CN(C(=O)CC45CC(F)(C4)C5)c4cccc(-c5ccc6nc(C)sc6c5)c4)(CC2)CO3)cc1.

What is the InChIKey of 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide?

The InChIKey is PHHRHGUKDVVJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN2O3S/c1-24-38-30-11-6-26(17-31(30)43-24)25-4-3-5-28(16-25)39(32(40)18-34-19-35(37,20-34)21-34)22-33-12-14-36(15-13-33,42-23-33)27-7-9-29(41-2)10-8-27/h3-11,16-17H,12-15,18-23H2,1-2H3.

What are the key properties of 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide?

2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide has a molecular weight of 596.77 g/mol, XLogP of 8.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide is sourced from PubChem (CID 171474463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).