2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol

C21H23FN6O3S — CID 167369254

IUPAC2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
SMILESCOc1ncnc(-c2ccc(-c3nnc(O[C@H]4C[C@]5(C)CC[C@H]([C@H]4F)N5C)s3)c(O)c2)n1
InChIInChI=1S/C21H23FN6O3S/c1-21-7-6-13(28(21)2)16(22)15(9-21)31-20-27-26-18(32-20)12-5-4-11(8-14(12)29)17-23-10-24-19(25-17)30-3/h4-5,8,10,13,15-16,29H,6-7,9H2,1-3H3/t13-,15+,16-,21+/m1/s1
InChIKeyOQFPCQBJIJTYCH-TVQYVCPQSA-N
MW458.52 g/mol
LogP3.11
Rot. Bonds5

About 2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol

2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol (PubChem CID 167369254) has the molecular formula C21H23FN6O3S and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol.

Molecular Properties

Compound Name2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
PubChem CID167369254
Molecular FormulaC21H23FN6O3S
Molecular Weight458.52 g/mol
Exact Mass458.15
IUPAC Name2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
SMILESCOc1ncnc(-c2ccc(-c3nnc(O[C@H]4C[C@]5(C)CC[C@H]([C@H]4F)N5C)s3)c(O)c2)n1
InChIInChI=1S/C21H23FN6O3S/c1-21-7-6-13(28(21)2)16(22)15(9-21)31-20-27-26-18(32-20)12-5-4-11(8-14(12)29)17-23-10-24-19(25-17)30-3/h4-5,8,10,13,15-16,29H,6-7,9H2,1-3H3/t13-,15+,16-,21+/m1/s1
InChIKeyOQFPCQBJIJTYCH-TVQYVCPQSA-N
XLogP3.11
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol with MolForge

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Related Compounds

2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
CID 167368945
2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
CID 167370075
2-[5-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
CID 167369189
5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
CID 167368777
2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
CID 167368833
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
2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
CID 167369930
5-(2-methoxy-4-pyridinyl)-2-[5-[[(1R,3S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]phenol
CID 167369190
2-[5-ethyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-b]pyridin-6-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
CID 153382826
2-[6-[[(1R,3R,4R)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-2-yl)phenol
CID 167369736
2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370147
5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
CID 167368902

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol?
The IUPAC name of 2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol (CID 167369254) is 2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol.
What is the SMILES notation for 2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol?
The canonical SMILES for 2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol is COc1ncnc(-c2ccc(-c3nnc(O[C@H]4C[C@]5(C)CC[C@H]([C@H]4F)N5C)s3)c(O)c2)n1.
What is the InChIKey of 2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol?
The InChIKey is OQFPCQBJIJTYCH-TVQYVCPQSA-N. The full InChI is InChI=1S/C21H23FN6O3S/c1-21-7-6-13(28(21)2)16(22)15(9-21)31-20-27-26-18(32-20)12-5-4-11(8-14(12)29)17-23-10-24-19(25-17)30-3/h4-5,8,10,13,15-16,29H,6-7,9H2,1-3H3/t13-,15+,16-,21+/m1/s1.
What are the key properties of 2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol?
2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol has a molecular weight of 458.52 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol is sourced from PubChem (CID 167369254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).