4-[4-[5-[[(5R,6R)-6-fluoro-2-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 167368894

IUPAC4-[4-[5-[[(5R,6R)-6-fluoro-2-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
SMILESCN1CC2CCC1[C@@H](F)[C@@H]2Oc1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1
InChIInChI=1S/C20H21FN6O3S/c1-26-8-11-4-6-13(26)15(21)16(11)30-20-25-24-18(31-20)12-5-3-10(7-14(12)28)17-22-9-27(2)19(29)23-17/h3,5,7,9,11,13,15-16,28H,4,6,8H2,1-2H3/t11?,13?,15-,16-/m1/s1
InChIKeyDLNYPLRQRGTLSQ-MOBWVJJFSA-N
MW444.49 g/mol
LogP1.88
Rot. Bonds4

About 4-[4-[5-[[(5R,6R)-6-fluoro-2-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-[[(5R,6R)-6-fluoro-2-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 167368894) has the molecular formula C20H21FN6O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[4-[5-[[(5R,6R)-6-fluoro-2-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-[[(5R,6R)-6-fluoro-2-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 CID167368894
Molecular FormulaC20H21FN6O3S
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC Name4-[4-[5-[[(5R,6R)-6-fluoro-2-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
SMILESCN1CC2CCC1[C@@H](F)[C@@H]2Oc1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1
InChIInChI=1S/C20H21FN6O3S/c1-26-8-11-4-6-13(26)15(21)16(11)30-20-25-24-18(31-20)12-5-3-10(7-14(12)28)17-22-9-27(2)19(29)23-17/h3,5,7,9,11,13,15-16,28H,4,6,8H2,1-2H3/t11?,13?,15-,16-/m1/s1
InChIKeyDLNYPLRQRGTLSQ-MOBWVJJFSA-N
XLogP1.88
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[5-[[(5R,6R)-6-fluoro-2-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-[[(5R,6R)-6-fluoro-2-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-[[(5R,6R)-6-fluoro-2-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 167368894) is 4-[4-[5-[[(5R,6R)-6-fluoro-2-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-[[(5R,6R)-6-fluoro-2-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-[[(5R,6R)-6-fluoro-2-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 CN1CC2CCC1[C@@H](F)[C@@H]2Oc1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1.
What is the InChIKey of 4-[4-[5-[[(5R,6R)-6-fluoro-2-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 DLNYPLRQRGTLSQ-MOBWVJJFSA-N. The full InChI is InChI=1S/C20H21FN6O3S/c1-26-8-11-4-6-13(26)15(21)16(11)30-20-25-24-18(31-20)12-5-3-10(7-14(12)28)17-22-9-27(2)19(29)23-17/h3,5,7,9,11,13,15-16,28H,4,6,8H2,1-2H3/t11?,13?,15-,16-/m1/s1.
What are the key properties of 4-[4-[5-[[(5R,6R)-6-fluoro-2-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-[[(5R,6R)-6-fluoro-2-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 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[(5R,6R)-6-fluoro-2-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 167368894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).