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

C21H24FN7O2S — CID 167368814

IUPAC4-[4-[5-[[(5R,6R)-6-fluoro-2-methyl-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
SMILESCN1CC2CCC1[C@@H](F)[C@@H]2N(C)c1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1
InChIInChI=1S/C21H24FN7O2S/c1-27-9-12-5-7-14(27)16(22)17(12)29(3)21-26-25-19(32-21)13-6-4-11(8-15(13)30)18-23-10-28(2)20(31)24-18/h4,6,8,10,12,14,16-17,30H,5,7,9H2,1-3H3/t12?,14?,16-,17-/m1/s1
InChIKeyTUYOTMSQRYYWMC-TVGUXLQWSA-N
MW457.54 g/mol
LogP1.93
Rot. Bonds4

About 4-[4-[5-[[(5R,6R)-6-fluoro-2-methyl-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-methyl-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 167368814) has the molecular formula C21H24FN7O2S and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-[4-[5-[[(5R,6R)-6-fluoro-2-methyl-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-methyl-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 CID167368814
Molecular FormulaC21H24FN7O2S
Molecular Weight457.54 g/mol
Exact Mass457.17
IUPAC Name4-[4-[5-[[(5R,6R)-6-fluoro-2-methyl-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
SMILESCN1CC2CCC1[C@@H](F)[C@@H]2N(C)c1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1
InChIInChI=1S/C21H24FN7O2S/c1-27-9-12-5-7-14(27)16(22)17(12)29(3)21-26-25-19(32-21)13-6-4-11(8-15(13)30)18-23-10-28(2)20(31)24-18/h4,6,8,10,12,14,16-17,30H,5,7,9H2,1-3H3/t12?,14?,16-,17-/m1/s1
InChIKeyTUYOTMSQRYYWMC-TVGUXLQWSA-N
XLogP1.93
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 51.93
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]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-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-methyl-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 167368814) is 4-[4-[5-[[(5R,6R)-6-fluoro-2-methyl-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-methyl-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-methyl-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 CN1CC2CCC1[C@@H](F)[C@@H]2N(C)c1nnc(-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]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The InChIKey is TUYOTMSQRYYWMC-TVGUXLQWSA-N. The full InChI is InChI=1S/C21H24FN7O2S/c1-27-9-12-5-7-14(27)16(22)17(12)29(3)21-26-25-19(32-21)13-6-4-11(8-15(13)30)18-23-10-28(2)20(31)24-18/h4,6,8,10,12,14,16-17,30H,5,7,9H2,1-3H3/t12?,14?,16-,17-/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]-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-methyl-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 457.54 g/mol, XLogP of 1.93, 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]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is sourced from PubChem (CID 167368814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).