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

C21H25N5O3S — CID 167368800

IUPAC2-[5-[(6-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCOC1CCC2CC(Oc3nnc(-c4ccc(-n5ccc(C)n5)cc4O)s3)CC1N2
InChIInChI=1S/C21H25N5O3S/c1-12-7-8-26(25-12)14-4-5-16(18(27)10-14)20-23-24-21(30-20)29-15-9-13-3-6-19(28-2)17(11-15)22-13/h4-5,7-8,10,13,15,17,19,22,27H,3,6,9,11H2,1-2H3
InChIKeyGREFEMYERBSTDR-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.08
Rot. Bonds5

About 2-[5-[(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-[(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 167368800) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[5-[(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-[(6-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID167368800
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name2-[5-[(6-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCOC1CCC2CC(Oc3nnc(-c4ccc(-n5ccc(C)n5)cc4O)s3)CC1N2
InChIInChI=1S/C21H25N5O3S/c1-12-7-8-26(25-12)14-4-5-16(18(27)10-14)20-23-24-21(30-20)29-15-9-13-3-6-19(28-2)17(11-15)22-13/h4-5,7-8,10,13,15,17,19,22,27H,3,6,9,11H2,1-2H3
InChIKeyGREFEMYERBSTDR-UHFFFAOYSA-N
XLogP3.08
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-[(6-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-[(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-[(6-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 167368800) is 2-[5-[(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-[(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-[(6-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is COC1CCC2CC(Oc3nnc(-c4ccc(-n5ccc(C)n5)cc4O)s3)CC1N2.
What is the InChIKey of 2-[5-[(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 GREFEMYERBSTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-12-7-8-26(25-12)14-4-5-16(18(27)10-14)20-23-24-21(30-20)29-15-9-13-3-6-19(28-2)17(11-15)22-13/h4-5,7-8,10,13,15,17,19,22,27H,3,6,9,11H2,1-2H3.
What are the key properties of 2-[5-[(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-[(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 427.53 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(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 167368800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).