2-[5-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

C23H28FN5O5S — CID 164969079

IUPAC2-[5-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCOC1C2NCC(OC)(CC(Oc3nnc(-c4ccc(-n5ccc(C)n5)cc4O)s3)C2F)C1OC
InChIInChI=1S/C23H28FN5O5S/c1-12-7-8-29(28-12)13-5-6-14(15(30)9-13)21-26-27-22(35-21)34-16-10-23(33-4)11-25-18(17(16)24)19(31-2)20(23)32-3/h5-9,16-20,25,30H,10-11H2,1-4H3
InChIKeyCWIOMFLQGGIOJR-UHFFFAOYSA-N
MW505.57 g/mol
LogP2.28
Rot. Bonds7

About 2-[5-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

2-[5-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (PubChem CID 164969079) has the molecular formula C23H28FN5O5S and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[5-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[5-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID164969079
Molecular FormulaC23H28FN5O5S
Molecular Weight505.57 g/mol
Exact Mass505.18
IUPAC Name2-[5-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCOC1C2NCC(OC)(CC(Oc3nnc(-c4ccc(-n5ccc(C)n5)cc4O)s3)C2F)C1OC
InChIInChI=1S/C23H28FN5O5S/c1-12-7-8-29(28-12)13-5-6-14(15(30)9-13)21-26-27-22(35-21)34-16-10-23(33-4)11-25-18(17(16)24)19(31-2)20(23)32-3/h5-9,16-20,25,30H,10-11H2,1-4H3
InChIKeyCWIOMFLQGGIOJR-UHFFFAOYSA-N
XLogP2.28
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[5-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]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-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The IUPAC name of 2-[5-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 164969079) is 2-[5-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol.
What is the SMILES notation for 2-[5-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The canonical SMILES for 2-[5-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is COC1C2NCC(OC)(CC(Oc3nnc(-c4ccc(-n5ccc(C)n5)cc4O)s3)C2F)C1OC.
What is the InChIKey of 2-[5-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The InChIKey is CWIOMFLQGGIOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O5S/c1-12-7-8-29(28-12)13-5-6-14(15(30)9-13)21-26-27-22(35-21)34-16-10-23(33-4)11-25-18(17(16)24)19(31-2)20(23)32-3/h5-9,16-20,25,30H,10-11H2,1-4H3.
What are the key properties of 2-[5-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
2-[5-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol has a molecular weight of 505.57 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluoro-1,8,9-trimethoxy-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is sourced from PubChem (CID 164969079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).