4-[4-[5-[[(1R,4R,5R,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 167368820

IUPAC4-[4-[5-[[(1R,4R,5R,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
SMILESCN1C[C@@]2(C)CC[C@]1(C)[C@@H](F)[C@@H]2Oc1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1
InChIInChI=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
InChIKeyQDAZYQKUUGYFOS-RZTYQLBFSA-N
MW472.55 g/mol
LogP2.66
Rot. Bonds4

About 4-[4-[5-[[(1R,4R,5R,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,5R,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 167368820) has the molecular formula C22H25FN6O3S and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[4-[5-[[(1R,4R,5R,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 Name4-[4-[5-[[(1R,4R,5R,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 CID167368820
Molecular FormulaC22H25FN6O3S
Molecular Weight472.55 g/mol
Exact Mass472.17
IUPAC Name4-[4-[5-[[(1R,4R,5R,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
SMILESCN1C[C@@]2(C)CC[C@]1(C)[C@@H](F)[C@@H]2Oc1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1
InChIInChI=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
InChIKeyQDAZYQKUUGYFOS-RZTYQLBFSA-N
XLogP2.66
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[5-[[(1R,4R,5R,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[(1R,4R,5R,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,5R,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 167368820) is 4-[4-[5-[[(1R,4R,5R,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,5R,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,5R,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,5R,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-RZTYQLBFSA-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,5R,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,5R,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,5R,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 167368820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).