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

C21H24FN5O2S — CID 164967167

IUPAC2-[5-[(4-fluoro-1-methyl-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5(C)CCC(NC5)C4F)s3)c(O)c2)n1
InChIInChI=1S/C21H24FN5O2S/c1-12-6-8-27(26-12)13-3-4-14(16(28)9-13)19-24-25-20(30-19)29-17-10-21(2)7-5-15(18(17)22)23-11-21/h3-4,6,8-9,15,17-18,23,28H,5,7,10-11H2,1-2H3
InChIKeyCQDPCWLVWYNVMI-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.65
Rot. Bonds4

About 2-[5-[(4-fluoro-1-methyl-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-methyl-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (PubChem CID 164967167) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[5-[(4-fluoro-1-methyl-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-methyl-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID164967167
Molecular FormulaC21H24FN5O2S
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC Name2-[5-[(4-fluoro-1-methyl-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5(C)CCC(NC5)C4F)s3)c(O)c2)n1
InChIInChI=1S/C21H24FN5O2S/c1-12-6-8-27(26-12)13-3-4-14(16(28)9-13)19-24-25-20(30-19)29-17-10-21(2)7-5-15(18(17)22)23-11-21/h3-4,6,8-9,15,17-18,23,28H,5,7,10-11H2,1-2H3
InChIKeyCQDPCWLVWYNVMI-UHFFFAOYSA-N
XLogP3.65
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(4-fluoro-1-methyl-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-methyl-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-methyl-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 164967167) is 2-[5-[(4-fluoro-1-methyl-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-methyl-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-methyl-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is Cc1ccn(-c2ccc(-c3nnc(OC4CC5(C)CCC(NC5)C4F)s3)c(O)c2)n1.
What is the InChIKey of 2-[5-[(4-fluoro-1-methyl-6-azabicyclo[3.2.2]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The InChIKey is CQDPCWLVWYNVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2S/c1-12-6-8-27(26-12)13-3-4-14(16(28)9-13)19-24-25-20(30-19)29-17-10-21(2)7-5-15(18(17)22)23-11-21/h3-4,6,8-9,15,17-18,23,28H,5,7,10-11H2,1-2H3.
What are the key properties of 2-[5-[(4-fluoro-1-methyl-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-methyl-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 429.52 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluoro-1-methyl-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 164967167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).