4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-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

C20H21FN6O3S — CID 167368786

IUPAC4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-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
SMILESCn1cnc(-c2ccc(-c3nnc(O[C@@H]4[C@@H]5CC[C@@](C)(NC5)[C@H]4F)s3)c(O)c2)nc1=O
InChIInChI=1S/C20H21FN6O3S/c1-20-6-5-11(8-23-20)14(15(20)21)30-19-26-25-17(31-19)12-4-3-10(7-13(12)28)16-22-9-27(2)18(29)24-16/h3-4,7,9,11,14-15,23,28H,5-6,8H2,1-2H3/t11-,14-,15+,20-/m1/s1
InChIKeyTYFWWGRYRDBYBR-FMHMXRBNSA-N
MW444.49 g/mol
LogP1.92
Rot. Bonds4

About 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-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-methyl-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 167368786) has the molecular formula C20H21FN6O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-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-methyl-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 CID167368786
Molecular FormulaC20H21FN6O3S
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC Name4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-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
SMILESCn1cnc(-c2ccc(-c3nnc(O[C@@H]4[C@@H]5CC[C@@](C)(NC5)[C@H]4F)s3)c(O)c2)nc1=O
InChIInChI=1S/C20H21FN6O3S/c1-20-6-5-11(8-23-20)14(15(20)21)30-19-26-25-17(31-19)12-4-3-10(7-13(12)28)16-22-9-27(2)18(29)24-16/h3-4,7,9,11,14-15,23,28H,5-6,8H2,1-2H3/t11-,14-,15+,20-/m1/s1
InChIKeyTYFWWGRYRDBYBR-FMHMXRBNSA-N
XLogP1.92
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-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-methyl-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-methyl-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 167368786) is 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-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-methyl-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-methyl-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 Cn1cnc(-c2ccc(-c3nnc(O[C@@H]4[C@@H]5CC[C@@](C)(NC5)[C@H]4F)s3)c(O)c2)nc1=O.
What is the InChIKey of 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-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 TYFWWGRYRDBYBR-FMHMXRBNSA-N. The full InChI is InChI=1S/C20H21FN6O3S/c1-20-6-5-11(8-23-20)14(15(20)21)30-19-26-25-17(31-19)12-4-3-10(7-13(12)28)16-22-9-27(2)18(29)24-16/h3-4,7,9,11,14-15,23,28H,5-6,8H2,1-2H3/t11-,14-,15+,20-/m1/s1.
What are the key properties of 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-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-methyl-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 444.49 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 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-methyl-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 167368786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).