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

C20H22FN7O2S — CID 167369187

IUPAC4-[4-[5-[[(5R,6R)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
SMILESCN(c1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1)[C@@H]1C2CCC(NC2)[C@H]1F
InChIInChI=1S/C20H22FN7O2S/c1-27-9-23-17(24-19(27)30)10-3-5-12(14(29)7-10)18-25-26-20(31-18)28(2)16-11-4-6-13(15(16)21)22-8-11/h3,5,7,9,11,13,15-16,22,29H,4,6,8H2,1-2H3/t11?,13?,15-,16-/m1/s1
InChIKeyUYSZFIGEHQLESG-MOBWVJJFSA-N
MW443.51 g/mol
LogP1.59
Rot. Bonds4

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

4-[4-[5-[[(5R,6R)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (PubChem CID 167369187) has the molecular formula C20H22FN7O2S and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-[4-[5-[[(5R,6R)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-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-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
PubChem CID167369187
Molecular FormulaC20H22FN7O2S
Molecular Weight443.51 g/mol
Exact Mass443.15
IUPAC Name4-[4-[5-[[(5R,6R)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
SMILESCN(c1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1)[C@@H]1C2CCC(NC2)[C@H]1F
InChIInChI=1S/C20H22FN7O2S/c1-27-9-23-17(24-19(27)30)10-3-5-12(14(29)7-10)18-25-26-20(31-18)28(2)16-11-4-6-13(15(16)21)22-8-11/h3,5,7,9,11,13,15-16,22,29H,4,6,8H2,1-2H3/t11?,13?,15-,16-/m1/s1
InChIKeyUYSZFIGEHQLESG-MOBWVJJFSA-N
XLogP1.59
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[5-[[(5R,6R)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-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-azabicyclo[2.2.2]octan-5-yl]-methylamino]-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-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (CID 167369187) is 4-[4-[5-[[(5R,6R)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-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-azabicyclo[2.2.2]octan-5-yl]-methylamino]-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-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is CN(c1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1)[C@@H]1C2CCC(NC2)[C@H]1F.
What is the InChIKey of 4-[4-[5-[[(5R,6R)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The InChIKey is UYSZFIGEHQLESG-MOBWVJJFSA-N. The full InChI is InChI=1S/C20H22FN7O2S/c1-27-9-23-17(24-19(27)30)10-3-5-12(14(29)7-10)18-25-26-20(31-18)28(2)16-11-4-6-13(15(16)21)22-8-11/h3,5,7,9,11,13,15-16,22,29H,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-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
4-[4-[5-[[(5R,6R)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one has a molecular weight of 443.51 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 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-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is sourced from PubChem (CID 167369187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).