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

C22H25FN6O3S — CID 167368931

About 4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]-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]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (PubChem CID 167368931) has the molecular formula C22H25FN6O3S and a molecular weight of 472.55 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]oxy]-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]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
• PubChem CID: 167368931
• Molecular Formula: C22H25FN6O3S
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.17
• IUPAC Name: 4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
• SMILES: CN1C[C@@]2(C)CC[C@]1(C)[C@@H](F)[C@H]2Oc1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1
• InChI: InChI=1S/C22H25FN6O3S/c1-21-7-8-22(2,29(4)10-21)15(23)16(21)32-20-27-26-18(33-20)13-6-5-12(9-14(13)30)17-24-11-28(3)19(31)25-17/h5-6,9,11,15-16,30H,7-8,10H2,1-4H3/t15-,16+,21+,22+/m0/s1
• InChIKey: QDAZYQKUUGYFOS-LGFFLQIISA-N
• XLogP: 2.66
• TPSA: 106.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	2.66
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]oxy]-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]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (CID 167368931) is 4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]-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]oxy]-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]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is CN1C[C@@]2(C)CC[C@]1(C)[C@@H](F)[C@H]2Oc1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1.

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]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?

The InChIKey is QDAZYQKUUGYFOS-LGFFLQIISA-N. The full InChI is InChI=1S/C22H25FN6O3S/c1-21-7-8-22(2,29(4)10-21)15(23)16(21)32-20-27-26-18(33-20)13-6-5-12(9-14(13)30)17-24-11-28(3)19(31)25-17/h5-6,9,11,15-16,30H,7-8,10H2,1-4H3/t15-,16+,21+,22+/m0/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]oxy]-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]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one has a molecular weight of 472.55 g/mol, XLogP of 2.66, 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]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is sourced from PubChem (CID 167368931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).