4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one

C23H28FN7O2S — CID 167369125

About 4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one

4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (PubChem CID 167369125) has the molecular formula C23H28FN7O2S and a molecular weight of 485.59 g/mol. Its IUPAC name is 4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one.

Molecular Properties

• Compound Name: 4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
• PubChem CID: 167369125
• Molecular Formula: C23H28FN7O2S
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.20
• IUPAC Name: 4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
• SMILES: CN(c1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1)[C@@H]1[C@@H](F)[C@@]2(C)CC[C@]1(C)CN2C
• InChI: InChI=1S/C23H28FN7O2S/c1-22-8-9-23(2,30(4)11-22)16(24)17(22)31(5)21-28-27-19(34-21)14-7-6-13(10-15(14)32)18-25-12-29(3)20(33)26-18/h6-7,10,12,16-17,32H,8-9,11H2,1-5H3/t16-,17-,22-,23-/m1/s1
• InChIKey: WADDYPPVDNALLI-IEGYKGNPSA-N
• XLogP: 2.71
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?

The IUPAC name of 4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (CID 167369125) is 4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one.

What is the SMILES notation for 4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?

The canonical SMILES for 4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is CN(c1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1)[C@@H]1[C@@H](F)[C@@]2(C)CC[C@]1(C)CN2C.

What is the InChIKey of 4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?

The InChIKey is WADDYPPVDNALLI-IEGYKGNPSA-N. The full InChI is InChI=1S/C23H28FN7O2S/c1-22-8-9-23(2,30(4)11-22)16(24)17(22)31(5)21-28-27-19(34-21)14-7-6-13(10-15(14)32)18-25-12-29(3)20(33)26-18/h6-7,10,12,16-17,32H,8-9,11H2,1-5H3/t16-,17-,22-,23-/m1/s1.

What are the key properties of 4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?

4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one has a molecular weight of 485.59 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is sourced from PubChem (CID 167369125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).