2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol

C19H21FN6O2S — CID 167369094

IUPAC2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
SMILESCc1cnn(-c2ccc(-c3nnc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@@H]4F)s3)c(O)c2)n1
InChIInChI=1S/C19H21FN6O2S/c1-10-9-21-26(25-10)12-5-6-13(15(27)8-12)18-23-24-19(29-18)28-16-7-11-3-2-4-14(22-11)17(16)20/h5-6,8-9,11,14,16-17,22,27H,2-4,7H2,1H3/t11-,14+,16-,17-/m0/s1
InChIKeyTYPAMCAOOCOCAX-ISGYEWALSA-N
MW416.48 g/mol
LogP2.80
Rot. Bonds4

About 2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol

2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol (PubChem CID 167369094) has the molecular formula C19H21FN6O2S and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol.

Molecular Properties

Compound Name2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
PubChem CID167369094
Molecular FormulaC19H21FN6O2S
Molecular Weight416.48 g/mol
Exact Mass416.14
IUPAC Name2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
SMILESCc1cnn(-c2ccc(-c3nnc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@@H]4F)s3)c(O)c2)n1
InChIInChI=1S/C19H21FN6O2S/c1-10-9-21-26(25-10)12-5-6-13(15(27)8-12)18-23-24-19(29-18)28-16-7-11-3-2-4-14(22-11)17(16)20/h5-6,8-9,11,14,16-17,22,27H,2-4,7H2,1H3/t11-,14+,16-,17-/m0/s1
InChIKeyTYPAMCAOOCOCAX-ISGYEWALSA-N
XLogP2.80
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
The IUPAC name of 2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol (CID 167369094) is 2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol.
What is the SMILES notation for 2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
The canonical SMILES for 2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol is Cc1cnn(-c2ccc(-c3nnc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@@H]4F)s3)c(O)c2)n1.
What is the InChIKey of 2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
The InChIKey is TYPAMCAOOCOCAX-ISGYEWALSA-N. The full InChI is InChI=1S/C19H21FN6O2S/c1-10-9-21-26(25-10)12-5-6-13(15(27)8-12)18-23-24-19(29-18)28-16-7-11-3-2-4-14(22-11)17(16)20/h5-6,8-9,11,14,16-17,22,27H,2-4,7H2,1H3/t11-,14+,16-,17-/m0/s1.
What are the key properties of 2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol has a molecular weight of 416.48 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1R,2S,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol is sourced from PubChem (CID 167369094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).