2-[5-[(6-fluoro-1-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 167368727

IUPAC2-[5-[(6-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5NC(C)(C=C5F)C4)s3)c(O)c2)n1
InChIInChI=1S/C20H20FN5O2S/c1-11-5-6-26(25-11)12-3-4-14(17(27)7-12)18-23-24-19(29-18)28-13-8-16-15(21)10-20(2,9-13)22-16/h3-7,10,13,16,22,27H,8-9H2,1-2H3
InChIKeyGQGQTKCEXKGZNL-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.53
Rot. Bonds4

About 2-[5-[(6-fluoro-1-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-1-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 167368727) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[5-[(6-fluoro-1-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-1-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 CID167368727
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name2-[5-[(6-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5NC(C)(C=C5F)C4)s3)c(O)c2)n1
InChIInChI=1S/C20H20FN5O2S/c1-11-5-6-26(25-11)12-3-4-14(17(27)7-12)18-23-24-19(29-18)28-13-8-16-15(21)10-20(2,9-13)22-16/h3-7,10,13,16,22,27H,8-9H2,1-2H3
InChIKeyGQGQTKCEXKGZNL-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-1-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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6-fluoro-1-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-1-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 167368727) is 2-[5-[(6-fluoro-1-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-1-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-1-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 Cc1ccn(-c2ccc(-c3nnc(OC4CC5NC(C)(C=C5F)C4)s3)c(O)c2)n1.
What is the InChIKey of 2-[5-[(6-fluoro-1-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 GQGQTKCEXKGZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-11-5-6-26(25-11)12-3-4-14(17(27)7-12)18-23-24-19(29-18)28-13-8-16-15(21)10-20(2,9-13)22-16/h3-7,10,13,16,22,27H,8-9H2,1-2H3.
What are the key properties of 2-[5-[(6-fluoro-1-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-1-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-1-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 167368727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).