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

C22H24FN5O2S — CID 164990682

IUPAC2-[5-[(6-fluoro-1,7,8-trimethyl-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)N2C
InChIInChI=1S/C22H24FN5O2S/c1-12-7-8-28(26-12)14-5-6-16(18(29)9-14)20-24-25-21(31-20)30-15-10-17-19(23)13(2)22(3,11-15)27(17)4/h5-9,15,17,29H,10-11H2,1-4H3
InChIKeyGUTGKNNVENUYSM-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.26
Rot. Bonds4

About 2-[5-[(6-fluoro-1,7,8-trimethyl-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-1,7,8-trimethyl-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 164990682) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[5-[(6-fluoro-1,7,8-trimethyl-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-1,7,8-trimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID164990682
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC Name2-[5-[(6-fluoro-1,7,8-trimethyl-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)N2C
InChIInChI=1S/C22H24FN5O2S/c1-12-7-8-28(26-12)14-5-6-16(18(29)9-14)20-24-25-21(31-20)30-15-10-17-19(23)13(2)22(3,11-15)27(17)4/h5-9,15,17,29H,10-11H2,1-4H3
InChIKeyGUTGKNNVENUYSM-UHFFFAOYSA-N
XLogP4.26
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(6-fluoro-1,7,8-trimethyl-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-1,7,8-trimethyl-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-1,7,8-trimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 164990682) is 2-[5-[(6-fluoro-1,7,8-trimethyl-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-1,7,8-trimethyl-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-1,7,8-trimethyl-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)N2C.
What is the InChIKey of 2-[5-[(6-fluoro-1,7,8-trimethyl-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 GUTGKNNVENUYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-12-7-8-28(26-12)14-5-6-16(18(29)9-14)20-24-25-21(31-20)30-15-10-17-19(23)13(2)22(3,11-15)27(17)4/h5-9,15,17,29H,10-11H2,1-4H3.
What are the key properties of 2-[5-[(6-fluoro-1,7,8-trimethyl-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-1,7,8-trimethyl-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 441.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6-fluoro-1,7,8-trimethyl-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 164990682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).