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

C19H18FN5O2S — CID 164987023

IUPAC2-[5-[[(5R)-6-fluoro-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(OC4CC5C=C(F)[C@@H](C4)N5)s3)c(O)c2)n1
InChIInChI=1S/C19H18FN5O2S/c1-10-4-5-25(24-10)12-2-3-14(17(26)8-12)18-22-23-19(28-18)27-13-6-11-7-15(20)16(9-13)21-11/h2-5,7-8,11,13,16,21,26H,6,9H2,1H3/t11?,13?,16-/m1/s1
InChIKeyGHQJVKYSNOQTOX-IJGSQOGDSA-N
MW399.45 g/mol
LogP3.14
Rot. Bonds4

About 2-[5-[[(5R)-6-fluoro-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-[[(5R)-6-fluoro-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 164987023) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[5-[[(5R)-6-fluoro-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-[[(5R)-6-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID164987023
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Name2-[5-[[(5R)-6-fluoro-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(OC4CC5C=C(F)[C@@H](C4)N5)s3)c(O)c2)n1
InChIInChI=1S/C19H18FN5O2S/c1-10-4-5-25(24-10)12-2-3-14(17(26)8-12)18-22-23-19(28-18)27-13-6-11-7-15(20)16(9-13)21-11/h2-5,7-8,11,13,16,21,26H,6,9H2,1H3/t11?,13?,16-/m1/s1
InChIKeyGHQJVKYSNOQTOX-IJGSQOGDSA-N
XLogP3.14
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[[(5R)-6-fluoro-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-[[(5R)-6-fluoro-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-[[(5R)-6-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 164987023) is 2-[5-[[(5R)-6-fluoro-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-[[(5R)-6-fluoro-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-[[(5R)-6-fluoro-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(OC4CC5C=C(F)[C@@H](C4)N5)s3)c(O)c2)n1.
What is the InChIKey of 2-[5-[[(5R)-6-fluoro-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 GHQJVKYSNOQTOX-IJGSQOGDSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-10-4-5-25(24-10)12-2-3-14(17(26)8-12)18-22-23-19(28-18)27-13-6-11-7-15(20)16(9-13)21-11/h2-5,7-8,11,13,16,21,26H,6,9H2,1H3/t11?,13?,16-/m1/s1.
What are the key properties of 2-[5-[[(5R)-6-fluoro-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-[[(5R)-6-fluoro-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 399.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(5R)-6-fluoro-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 164987023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).