2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

C21H22FN5O2S — CID 167369048

IUPAC2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCC1=C(F)C2CC(Oc3nnc(-c4ccc(-n5ccc(C)n5)cc4O)s3)CC1(C)N2
InChIInChI=1S/C21H22FN5O2S/c1-11-6-7-27(26-11)13-4-5-15(17(28)8-13)19-24-25-20(30-19)29-14-9-16-18(22)12(2)21(3,10-14)23-16/h4-8,14,16,23,28H,9-10H2,1-3H3
InChIKeyWILZAACJXJVHLD-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.92
Rot. Bonds4

About 2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (PubChem CID 167369048) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID167369048
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCC1=C(F)C2CC(Oc3nnc(-c4ccc(-n5ccc(C)n5)cc4O)s3)CC1(C)N2
InChIInChI=1S/C21H22FN5O2S/c1-11-6-7-27(26-11)13-4-5-15(17(28)8-13)19-24-25-20(30-19)29-14-9-16-18(22)12(2)21(3,10-14)23-16/h4-8,14,16,23,28H,9-10H2,1-3H3
InChIKeyWILZAACJXJVHLD-UHFFFAOYSA-N
XLogP3.92
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)-1,3,4-thiadiazol-2-yl)-5-(1H-pyrazol-1-yl)phenol
CID 136341345
2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol
CID 146238300
2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 153348485
O-[2-[5-[(2,6-difluoro-1,5,6-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenyl]hydroxylamine
CID 154676224
2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol
CID 162372689
2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol
CID 162372700
2-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol
CID 162372820
2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-pyrazol-1-ylphenol
CID 162372908
2-[5-[(2-Fluoro-6-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 164950809
2-[5-[(4-Fluoro-1-methyl-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 164967167
2-[5-[(4-Fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 164969079
2-[5-[(2-Fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 164979381

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The IUPAC name of 2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 167369048) is 2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol.
What is the SMILES notation for 2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The canonical SMILES for 2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is CC1=C(F)C2CC(Oc3nnc(-c4ccc(-n5ccc(C)n5)cc4O)s3)CC1(C)N2.
What is the InChIKey of 2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The InChIKey is WILZAACJXJVHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-11-6-7-27(26-11)13-4-5-15(17(28)8-13)19-24-25-20(30-19)29-14-9-16-18(22)12(2)21(3,10-14)23-16/h4-8,14,16,23,28H,9-10H2,1-3H3.
What are the key properties of 2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol has a molecular weight of 427.51 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6-fluoro-1,7-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is sourced from PubChem (CID 167369048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).