2-[5-[(2-fluoro-6-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

C21H24FN5O3S — CID 164950809

IUPAC2-[5-[(2-fluoro-6-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCOC1CCC2NC1CC(Oc1nnc(-c3ccc(-n4ccc(C)n4)cc3O)s1)C2F
InChIInChI=1S/C21H24FN5O3S/c1-11-7-8-27(26-11)12-3-4-13(16(28)9-12)20-24-25-21(31-20)30-18-10-15-17(29-2)6-5-14(23-15)19(18)22/h3-4,7-9,14-15,17-19,23,28H,5-6,10H2,1-2H3
InChIKeyAMSMEINYCHRNEL-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.03
Rot. Bonds5

About 2-[5-[(2-fluoro-6-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-6-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (PubChem CID 164950809) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[5-[(2-fluoro-6-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-6-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID164950809
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name2-[5-[(2-fluoro-6-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCOC1CCC2NC1CC(Oc1nnc(-c3ccc(-n4ccc(C)n4)cc3O)s1)C2F
InChIInChI=1S/C21H24FN5O3S/c1-11-7-8-27(26-11)12-3-4-13(16(28)9-12)20-24-25-21(31-20)30-18-10-15-17(29-2)6-5-14(23-15)19(18)22/h3-4,7-9,14-15,17-19,23,28H,5-6,10H2,1-2H3
InChIKeyAMSMEINYCHRNEL-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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-fluoro-6-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-6-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 164950809) is 2-[5-[(2-fluoro-6-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-6-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-6-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is COC1CCC2NC1CC(Oc1nnc(-c3ccc(-n4ccc(C)n4)cc3O)s1)C2F.
What is the InChIKey of 2-[5-[(2-fluoro-6-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 AMSMEINYCHRNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-11-7-8-27(26-11)12-3-4-13(16(28)9-12)20-24-25-21(31-20)30-18-10-15-17(29-2)6-5-14(23-15)19(18)22/h3-4,7-9,14-15,17-19,23,28H,5-6,10H2,1-2H3.
What are the key properties of 2-[5-[(2-fluoro-6-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-6-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-6-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 164950809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).