2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

C16H19N3O2S — CID 51589180

IUPAC2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=c1ccc(-c2cccs2)nn1CC1(O)C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C16H19N3O2S/c20-15-6-5-13(14-2-1-7-22-14)18-19(15)10-16(21)8-11-3-4-12(9-16)17-11/h1-2,5-7,11-12,17,21H,3-4,8-10H2/t11-,12+,16?
InChIKeyFQJZZPXQTPTNTG-HBBFGDNQSA-N
MW317.41 g/mol
LogP1.62
Rot. Bonds3

About 2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 51589180) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID51589180
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=c1ccc(-c2cccs2)nn1CC1(O)C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C16H19N3O2S/c20-15-6-5-13(14-2-1-7-22-14)18-19(15)10-16(21)8-11-3-4-12(9-16)17-11/h1-2,5-7,11-12,17,21H,3-4,8-10H2/t11-,12+,16?
InChIKeyFQJZZPXQTPTNTG-HBBFGDNQSA-N
XLogP1.62
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (CID 51589180) is 2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is O=c1ccc(-c2cccs2)nn1CC1(O)C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of 2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is FQJZZPXQTPTNTG-HBBFGDNQSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-15-6-5-13(14-2-1-7-22-14)18-19(15)10-16(21)8-11-3-4-12(9-16)17-11/h1-2,5-7,11-12,17,21H,3-4,8-10H2/t11-,12+,16?.
What are the key properties of 2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 317.41 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 51589180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).