4-[5-(1-azabicyclo[3.3.1]nonan-4-yloxy)-1,3,4-thiadiazol-2-yl]phenol

C16H19N3O2S — CID 136954202

IUPAC4-[5-(1-azabicyclo[3.3.1]nonan-4-yloxy)-1,3,4-thiadiazol-2-yl]phenol
SMILESOc1ccc(-c2nnc(OC3CCN4CCCC3C4)s2)cc1
InChIInChI=1S/C16H19N3O2S/c20-13-5-3-11(4-6-13)15-17-18-16(22-15)21-14-7-9-19-8-1-2-12(14)10-19/h3-6,12,14,20H,1-2,7-10H2
InChIKeyNNKZALNJRDYACB-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.77
Rot. Bonds3

About 4-[5-(1-azabicyclo[3.3.1]nonan-4-yloxy)-1,3,4-thiadiazol-2-yl]phenol

4-[5-(1-azabicyclo[3.3.1]nonan-4-yloxy)-1,3,4-thiadiazol-2-yl]phenol (PubChem CID 136954202) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-[5-(1-azabicyclo[3.3.1]nonan-4-yloxy)-1,3,4-thiadiazol-2-yl]phenol.

Molecular Properties

Compound Name4-[5-(1-azabicyclo[3.3.1]nonan-4-yloxy)-1,3,4-thiadiazol-2-yl]phenol
PubChem CID136954202
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name4-[5-(1-azabicyclo[3.3.1]nonan-4-yloxy)-1,3,4-thiadiazol-2-yl]phenol
SMILESOc1ccc(-c2nnc(OC3CCN4CCCC3C4)s2)cc1
InChIInChI=1S/C16H19N3O2S/c20-13-5-3-11(4-6-13)15-17-18-16(22-15)21-14-7-9-19-8-1-2-12(14)10-19/h3-6,12,14,20H,1-2,7-10H2
InChIKeyNNKZALNJRDYACB-UHFFFAOYSA-N
XLogP2.77
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-azabicyclo[3.3.1]nonan-4-yloxy)-1,3,4-thiadiazol-2-yl]phenol?
The IUPAC name of 4-[5-(1-azabicyclo[3.3.1]nonan-4-yloxy)-1,3,4-thiadiazol-2-yl]phenol (CID 136954202) is 4-[5-(1-azabicyclo[3.3.1]nonan-4-yloxy)-1,3,4-thiadiazol-2-yl]phenol.
What is the SMILES notation for 4-[5-(1-azabicyclo[3.3.1]nonan-4-yloxy)-1,3,4-thiadiazol-2-yl]phenol?
The canonical SMILES for 4-[5-(1-azabicyclo[3.3.1]nonan-4-yloxy)-1,3,4-thiadiazol-2-yl]phenol is Oc1ccc(-c2nnc(OC3CCN4CCCC3C4)s2)cc1.
What is the InChIKey of 4-[5-(1-azabicyclo[3.3.1]nonan-4-yloxy)-1,3,4-thiadiazol-2-yl]phenol?
The InChIKey is NNKZALNJRDYACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-13-5-3-11(4-6-13)15-17-18-16(22-15)21-14-7-9-19-8-1-2-12(14)10-19/h3-6,12,14,20H,1-2,7-10H2.
What are the key properties of 4-[5-(1-azabicyclo[3.3.1]nonan-4-yloxy)-1,3,4-thiadiazol-2-yl]phenol?
4-[5-(1-azabicyclo[3.3.1]nonan-4-yloxy)-1,3,4-thiadiazol-2-yl]phenol has a molecular weight of 317.41 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-azabicyclo[3.3.1]nonan-4-yloxy)-1,3,4-thiadiazol-2-yl]phenol is sourced from PubChem (CID 136954202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).