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

C20H20FN5O2S — CID 165024444

IUPAC2-[5-[(6-fluoro-7-methyl-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)CC1N2
InChIInChI=1S/C20H20FN5O2S/c1-10-5-6-26(25-10)12-3-4-14(17(27)7-12)19-23-24-20(29-19)28-13-8-15-11(2)18(21)16(9-13)22-15/h3-7,13,15-16,22,27H,8-9H2,1-2H3
InChIKeyLQSSIIUSBDHQND-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.53
Rot. Bonds4

About 2-[5-[(6-fluoro-7-methyl-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-7-methyl-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 165024444) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[5-[(6-fluoro-7-methyl-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-7-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID165024444
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name2-[5-[(6-fluoro-7-methyl-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)CC1N2
InChIInChI=1S/C20H20FN5O2S/c1-10-5-6-26(25-10)12-3-4-14(17(27)7-12)19-23-24-20(29-19)28-13-8-15-11(2)18(21)16(9-13)22-15/h3-7,13,15-16,22,27H,8-9H2,1-2H3
InChIKeyLQSSIIUSBDHQND-UHFFFAOYSA-N
XLogP3.53
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(6-fluoro-7-methyl-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

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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-[6-(3-Fluoropiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol
CID 136598239
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6-fluoro-7-methyl-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-7-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 165024444) is 2-[5-[(6-fluoro-7-methyl-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-7-methyl-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-7-methyl-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)CC1N2.
What is the InChIKey of 2-[5-[(6-fluoro-7-methyl-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 LQSSIIUSBDHQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-10-5-6-26(25-10)12-3-4-14(17(27)7-12)19-23-24-20(29-19)28-13-8-15-11(2)18(21)16(9-13)22-15/h3-7,13,15-16,22,27H,8-9H2,1-2H3.
What are the key properties of 2-[5-[(6-fluoro-7-methyl-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-7-methyl-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 413.48 g/mol, XLogP of 3.53, 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-7-methyl-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 165024444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).