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

C20H22FN5O2S — CID 165080058

IUPAC2-[5-[(2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5CC(C)C(N5)C4F)s3)c(O)c2)n1
InChIInChI=1S/C20H22FN5O2S/c1-10-7-12-8-16(17(21)18(10)22-12)28-20-24-23-19(29-20)14-4-3-13(9-15(14)27)26-6-5-11(2)25-26/h3-6,9-10,12,16-18,22,27H,7-8H2,1-2H3
InChIKeyUYVBKRPYKDAEEB-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.26
Rot. Bonds4

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

2-[5-[(2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (PubChem CID 165080058) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[5-[(2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[5-[(2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID165080058
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name2-[5-[(2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5CC(C)C(N5)C4F)s3)c(O)c2)n1
InChIInChI=1S/C20H22FN5O2S/c1-10-7-12-8-16(17(21)18(10)22-12)28-20-24-23-19(29-20)14-4-3-13(9-15(14)27)26-6-5-11(2)25-26/h3-6,9-10,12,16-18,22,27H,7-8H2,1-2H3
InChIKeyUYVBKRPYKDAEEB-UHFFFAOYSA-N
XLogP3.26
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The IUPAC name of 2-[5-[(2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 165080058) is 2-[5-[(2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-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-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The canonical SMILES for 2-[5-[(2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is Cc1ccn(-c2ccc(-c3nnc(OC4CC5CC(C)C(N5)C4F)s3)c(O)c2)n1.
What is the InChIKey of 2-[5-[(2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The InChIKey is UYVBKRPYKDAEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-10-7-12-8-16(17(21)18(10)22-12)28-20-24-23-19(29-20)14-4-3-13(9-15(14)27)26-6-5-11(2)25-26/h3-6,9-10,12,16-18,22,27H,7-8H2,1-2H3.
What are the key properties of 2-[5-[(2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
2-[5-[(2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol has a molecular weight of 415.49 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is sourced from PubChem (CID 165080058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).