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

C22H26FN7O2S — CID 167368744

IUPAC4-[4-[5-[[(1R,4R,5R,6S)-6-fluoro-1,4-dimethyl-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]1[C@H](F)[C@@]2(C)CC[C@]1(C)CN2
InChIInChI=1S/C22H26FN7O2S/c1-21-7-8-22(2,25-10-21)15(23)16(21)30(4)20-28-27-18(33-20)13-6-5-12(9-14(13)31)17-24-11-29(3)19(32)26-17/h5-6,9,11,15-16,25,31H,7-8,10H2,1-4H3/t15-,16-,21+,22+/m0/s1
InChIKeyTUXLWHOFUASACR-RZTYQLBFSA-N
MW471.56 g/mol
LogP2.37
Rot. Bonds4

About 4-[4-[5-[[(1R,4R,5R,6S)-6-fluoro-1,4-dimethyl-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-[[(1R,4R,5R,6S)-6-fluoro-1,4-dimethyl-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 167368744) has the molecular formula C22H26FN7O2S and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[4-[5-[[(1R,4R,5R,6S)-6-fluoro-1,4-dimethyl-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-[[(1R,4R,5R,6S)-6-fluoro-1,4-dimethyl-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 CID167368744
Molecular FormulaC22H26FN7O2S
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Name4-[4-[5-[[(1R,4R,5R,6S)-6-fluoro-1,4-dimethyl-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]1[C@H](F)[C@@]2(C)CC[C@]1(C)CN2
InChIInChI=1S/C22H26FN7O2S/c1-21-7-8-22(2,25-10-21)15(23)16(21)30(4)20-28-27-18(33-20)13-6-5-12(9-14(13)31)17-24-11-29(3)19(32)26-17/h5-6,9,11,15-16,25,31H,7-8,10H2,1-4H3/t15-,16-,21+,22+/m0/s1
InChIKeyTUXLWHOFUASACR-RZTYQLBFSA-N
XLogP2.37
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[5-[[(1R,4R,5R,6S)-6-fluoro-1,4-dimethyl-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-[[(1R,4R,5R,6S)-6-fluoro-1,4-dimethyl-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-[[(1R,4R,5R,6S)-6-fluoro-1,4-dimethyl-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 167368744) is 4-[4-[5-[[(1R,4R,5R,6S)-6-fluoro-1,4-dimethyl-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-[[(1R,4R,5R,6S)-6-fluoro-1,4-dimethyl-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-[[(1R,4R,5R,6S)-6-fluoro-1,4-dimethyl-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]1[C@H](F)[C@@]2(C)CC[C@]1(C)CN2.
What is the InChIKey of 4-[4-[5-[[(1R,4R,5R,6S)-6-fluoro-1,4-dimethyl-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 TUXLWHOFUASACR-RZTYQLBFSA-N. The full InChI is InChI=1S/C22H26FN7O2S/c1-21-7-8-22(2,25-10-21)15(23)16(21)30(4)20-28-27-18(33-20)13-6-5-12(9-14(13)31)17-24-11-29(3)19(32)26-17/h5-6,9,11,15-16,25,31H,7-8,10H2,1-4H3/t15-,16-,21+,22+/m0/s1.
What are the key properties of 4-[4-[5-[[(1R,4R,5R,6S)-6-fluoro-1,4-dimethyl-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-[[(1R,4R,5R,6S)-6-fluoro-1,4-dimethyl-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 471.56 g/mol, XLogP of 2.37, 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,6S)-6-fluoro-1,4-dimethyl-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 167368744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).