5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanamine

C46H38F8N8O7S2 — CID 165016417

About 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanamine

5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanamine (PubChem CID 165016417) has the molecular formula C46H38F8N8O7S2 and a molecular weight of 1030.98 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

• Compound Name: 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanamine
• PubChem CID: 165016417
• Molecular Formula: C46H38F8N8O7S2
• Molecular Weight: 1030.98 g/mol
• Exact Mass: 1030.22
• IUPAC Name: 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanamine
• SMILES: CC(N)c1c(F)cccc1OC(F)(F)F.COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NC(C)c1c(F)cccc1OC(F)(F)F.COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)O
• InChI: InChI=1S/C23H18F4N4O3S.C14H11N3O3S.C9H9F4NO/c1-11(19-15(24)4-3-5-17(19)34-23(25,26)27)30-20(32)14-8-13(10-29-21(14)33-2)12-6-7-16-18(9-12)35-22(28)31-16;1-20-12-9(13(18)19)4-8(6-16-12)7-2-3-10-11(5-7)21-14(15)17-10;1-5(14)8-6(10)3-2-4-7(8)15-9(11,12)13/h3-11H,1-2H3,(H2,28,31)(H,30,32);2-6H,1H3,(H2,15,17)(H,18,19);2-5H,14H2,1H3
• InChIKey: KMJIETQFWJKEFS-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 232.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.98
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanamine?

The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanamine (CID 165016417) is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanamine.

What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanamine?

The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanamine is CC(N)c1c(F)cccc1OC(F)(F)F.COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NC(C)c1c(F)cccc1OC(F)(F)F.COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)O.

What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanamine?

The InChIKey is KMJIETQFWJKEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O3S.C14H11N3O3S.C9H9F4NO/c1-11(19-15(24)4-3-5-17(19)34-23(25,26)27)30-20(32)14-8-13(10-29-21(14)33-2)12-6-7-16-18(9-12)35-22(28)31-16;1-20-12-9(13(18)19)4-8(6-16-12)7-2-3-10-11(5-7)21-14(15)17-10;1-5(14)8-6(10)3-2-4-7(8)15-9(11,12)13/h3-11H,1-2H3,(H2,28,31)(H,30,32);2-6H,1H3,(H2,15,17)(H,18,19);2-5H,14H2,1H3.

What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanamine?

5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 1030.98 g/mol, XLogP of 10.87, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 165016417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).