2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

C22H26FN5O2S — CID 167369184

IUPAC2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5CC(C)CC(C4F)N5C)s3)c(O)c2)n1
InChIInChI=1S/C22H26FN5O2S/c1-12-8-15-11-19(20(23)17(9-12)27(15)3)30-22-25-24-21(31-22)16-5-4-14(10-18(16)29)28-7-6-13(2)26-28/h4-7,10,12,15,17,19-20,29H,8-9,11H2,1-3H3
InChIKeyVXFHKLXSYCEAMD-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.99
Rot. Bonds4

About 2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (PubChem CID 167369184) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID167369184
Molecular FormulaC22H26FN5O2S
Molecular Weight443.55 g/mol
Exact Mass443.18
IUPAC Name2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5CC(C)CC(C4F)N5C)s3)c(O)c2)n1
InChIInChI=1S/C22H26FN5O2S/c1-12-8-15-11-19(20(23)17(9-12)27(15)3)30-22-25-24-21(31-22)16-5-4-14(10-18(16)29)28-7-6-13(2)26-28/h4-7,10,12,15,17,19-20,29H,8-9,11H2,1-3H3
InChIKeyVXFHKLXSYCEAMD-UHFFFAOYSA-N
XLogP3.99
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol with MolForge

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Related Compounds

5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
CID 167368874
2-[5-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167369019
2-[5-[(2,7-difluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167368998
5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
CID 167369007
5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
CID 167368806
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
2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167369059
2-[5-[(6-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167368800
2-[5-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 165008609
2-[5-[(6,8-dimethoxy-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167369235
2-[6-[(2-fluoro-6,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167360414
2-[5-[[(5R,6R)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
CID 167368721

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The IUPAC name of 2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 167369184) is 2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol.
What is the SMILES notation for 2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The canonical SMILES for 2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is Cc1ccn(-c2ccc(-c3nnc(OC4CC5CC(C)CC(C4F)N5C)s3)c(O)c2)n1.
What is the InChIKey of 2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The InChIKey is VXFHKLXSYCEAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c1-12-8-15-11-19(20(23)17(9-12)27(15)3)30-22-25-24-21(31-22)16-5-4-14(10-18(16)29)28-7-6-13(2)26-28/h4-7,10,12,15,17,19-20,29H,8-9,11H2,1-3H3.
What are the key properties of 2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol has a molecular weight of 443.55 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is sourced from PubChem (CID 167369184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).