2-[5-[(2-fluoro-7-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

C21H24FN5O3S — CID 165011942

IUPAC2-[5-[(2-fluoro-7-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCOC1CC2CC(Oc3nnc(-c4ccc(-n5ccc(C)n5)cc4O)s3)C(F)C(C1)N2
InChIInChI=1S/C21H24FN5O3S/c1-11-5-6-27(26-11)13-3-4-15(17(28)9-13)20-24-25-21(31-20)30-18-8-12-7-14(29-2)10-16(23-12)19(18)22/h3-6,9,12,14,16,18-19,23,28H,7-8,10H2,1-2H3
InChIKeyJVJZNYZDCWHLPK-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.03
Rot. Bonds5

About 2-[5-[(2-fluoro-7-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

2-[5-[(2-fluoro-7-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (PubChem CID 165011942) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[5-[(2-fluoro-7-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[5-[(2-fluoro-7-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID165011942
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name2-[5-[(2-fluoro-7-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCOC1CC2CC(Oc3nnc(-c4ccc(-n5ccc(C)n5)cc4O)s3)C(F)C(C1)N2
InChIInChI=1S/C21H24FN5O3S/c1-11-5-6-27(26-11)13-3-4-15(17(28)9-13)20-24-25-21(31-20)30-18-8-12-7-14(29-2)10-16(23-12)19(18)22/h3-6,9,12,14,16,18-19,23,28H,7-8,10H2,1-2H3
InChIKeyJVJZNYZDCWHLPK-UHFFFAOYSA-N
XLogP3.03
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-[(2-fluoro-7-methoxy-9-azabicyclo[3.3.1]nonan-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-[(2-fluoro-7-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The IUPAC name of 2-[5-[(2-fluoro-7-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 165011942) is 2-[5-[(2-fluoro-7-methoxy-9-azabicyclo[3.3.1]nonan-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-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The canonical SMILES for 2-[5-[(2-fluoro-7-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is COC1CC2CC(Oc3nnc(-c4ccc(-n5ccc(C)n5)cc4O)s3)C(F)C(C1)N2.
What is the InChIKey of 2-[5-[(2-fluoro-7-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The InChIKey is JVJZNYZDCWHLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-11-5-6-27(26-11)13-3-4-15(17(28)9-13)20-24-25-21(31-20)30-18-8-12-7-14(29-2)10-16(23-12)19(18)22/h3-6,9,12,14,16,18-19,23,28H,7-8,10H2,1-2H3.
What are the key properties of 2-[5-[(2-fluoro-7-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
2-[5-[(2-fluoro-7-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol has a molecular weight of 445.52 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-fluoro-7-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is sourced from PubChem (CID 165011942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).