4-[4-[5-[[(1R,5R,6S)-6-fluoro-1-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 167368751

IUPAC4-[4-[5-[[(1R,5R,6S)-6-fluoro-1-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
SMILESCN(c1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1)[C@@H]1C2CC[C@@](C)(NC2)[C@H]1F
InChIInChI=1S/C21H24FN7O2S/c1-21-7-6-12(9-24-21)15(16(21)22)29(3)20-27-26-18(32-20)13-5-4-11(8-14(13)30)17-23-10-28(2)19(31)25-17/h4-5,8,10,12,15-16,24,30H,6-7,9H2,1-3H3/t12?,15-,16+,21-/m1/s1
InChIKeySLYPZXOZNDHTFL-ZWIQEMSCSA-N
MW457.54 g/mol
LogP1.98
Rot. Bonds4

About 4-[4-[5-[[(1R,5R,6S)-6-fluoro-1-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-[[(1R,5R,6S)-6-fluoro-1-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 167368751) has the molecular formula C21H24FN7O2S and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-[4-[5-[[(1R,5R,6S)-6-fluoro-1-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-[[(1R,5R,6S)-6-fluoro-1-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 CID167368751
Molecular FormulaC21H24FN7O2S
Molecular Weight457.54 g/mol
Exact Mass457.17
IUPAC Name4-[4-[5-[[(1R,5R,6S)-6-fluoro-1-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
SMILESCN(c1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1)[C@@H]1C2CC[C@@](C)(NC2)[C@H]1F
InChIInChI=1S/C21H24FN7O2S/c1-21-7-6-12(9-24-21)15(16(21)22)29(3)20-27-26-18(32-20)13-5-4-11(8-14(13)30)17-23-10-28(2)19(31)25-17/h4-5,8,10,12,15-16,24,30H,6-7,9H2,1-3H3/t12?,15-,16+,21-/m1/s1
InChIKeySLYPZXOZNDHTFL-ZWIQEMSCSA-N
XLogP1.98
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

4-[3-Hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one
CID 136611496
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol
CID 155274950
4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2-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 167368726
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
4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1-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 167368786
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
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
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
4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2-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 167368898
4-[4-[5-[[(1R,5R,6R)-6-fluoro-1,2-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 167368904
4-[4-[5-[[(1R,4R,5R,6S)-6-fluoro-1-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 167368916
6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 167368925

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[(1R,5R,6S)-6-fluoro-1-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-[[(1R,5R,6S)-6-fluoro-1-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 167368751) is 4-[4-[5-[[(1R,5R,6S)-6-fluoro-1-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-[[(1R,5R,6S)-6-fluoro-1-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-[[(1R,5R,6S)-6-fluoro-1-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 CN(c1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1)[C@@H]1C2CC[C@@](C)(NC2)[C@H]1F.
What is the InChIKey of 4-[4-[5-[[(1R,5R,6S)-6-fluoro-1-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 SLYPZXOZNDHTFL-ZWIQEMSCSA-N. The full InChI is InChI=1S/C21H24FN7O2S/c1-21-7-6-12(9-24-21)15(16(21)22)29(3)20-27-26-18(32-20)13-5-4-11(8-14(13)30)17-23-10-28(2)19(31)25-17/h4-5,8,10,12,15-16,24,30H,6-7,9H2,1-3H3/t12?,15-,16+,21-/m1/s1.
What are the key properties of 4-[4-[5-[[(1R,5R,6S)-6-fluoro-1-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-[[(1R,5R,6S)-6-fluoro-1-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 1.98, 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,5R,6S)-6-fluoro-1-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 167368751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).