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

C21H23FN6O3S — CID 167368877

IUPAC4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1,4-dimethyl-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](F)[C@@]5(C)CC[C@]4(C)CN5)s3)c(O)c2)nc1=O
InChIInChI=1S/C21H23FN6O3S/c1-20-6-7-21(2,24-9-20)14(22)15(20)31-19-27-26-17(32-19)12-5-4-11(8-13(12)29)16-23-10-28(3)18(30)25-16/h4-5,8,10,14-15,24,29H,6-7,9H2,1-3H3/t14-,15-,20+,21+/m0/s1
InChIKeyKTERTPMYWNVKTQ-VUEDXXQZSA-N
MW458.52 g/mol
LogP2.31
Rot. Bonds4

About 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1,4-dimethyl-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-1,4-dimethyl-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 167368877) has the molecular formula C21H23FN6O3S and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1,4-dimethyl-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-1,4-dimethyl-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 CID167368877
Molecular FormulaC21H23FN6O3S
Molecular Weight458.52 g/mol
Exact Mass458.15
IUPAC Name4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1,4-dimethyl-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](F)[C@@]5(C)CC[C@]4(C)CN5)s3)c(O)c2)nc1=O
InChIInChI=1S/C21H23FN6O3S/c1-20-6-7-21(2,24-9-20)14(22)15(20)31-19-27-26-17(32-19)12-5-4-11(8-13(12)29)16-23-10-28(3)18(30)25-16/h4-5,8,10,14-15,24,29H,6-7,9H2,1-3H3/t14-,15-,20+,21+/m0/s1
InChIKeyKTERTPMYWNVKTQ-VUEDXXQZSA-N
XLogP2.31
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1,4-dimethyl-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-1,4-dimethyl-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-1,4-dimethyl-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 167368877) is 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1,4-dimethyl-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-1,4-dimethyl-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-1,4-dimethyl-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](F)[C@@]5(C)CC[C@]4(C)CN5)s3)c(O)c2)nc1=O.
What is the InChIKey of 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1,4-dimethyl-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 KTERTPMYWNVKTQ-VUEDXXQZSA-N. The full InChI is InChI=1S/C21H23FN6O3S/c1-20-6-7-21(2,24-9-20)14(22)15(20)31-19-27-26-17(32-19)12-5-4-11(8-13(12)29)16-23-10-28(3)18(30)25-16/h4-5,8,10,14-15,24,29H,6-7,9H2,1-3H3/t14-,15-,20+,21+/m0/s1.
What are the key properties of 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1,4-dimethyl-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-1,4-dimethyl-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 458.52 g/mol, XLogP of 2.31, 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-1,4-dimethyl-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 167368877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).