1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone

C18H22N4O2S — CID 110223438

IUPAC1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone
SMILESCn1nccc1C1(O)CC2CCC(C1)N2C(=O)CSc1ccccn1
InChIInChI=1S/C18H22N4O2S/c1-21-15(7-9-20-21)18(24)10-13-5-6-14(11-18)22(13)17(23)12-25-16-4-2-3-8-19-16/h2-4,7-9,13-14,24H,5-6,10-12H2,1H3
InChIKeyBLPKCZVTYXMJJU-UHFFFAOYSA-N
MW358.47 g/mol
LogP1.95
Rot. Bonds4

About 1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone

1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 110223438) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID110223438
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone
SMILESCn1nccc1C1(O)CC2CCC(C1)N2C(=O)CSc1ccccn1
InChIInChI=1S/C18H22N4O2S/c1-21-15(7-9-20-21)18(24)10-13-5-6-14(11-18)22(13)17(23)12-25-16-4-2-3-8-19-16/h2-4,7-9,13-14,24H,5-6,10-12H2,1H3
InChIKeyBLPKCZVTYXMJJU-UHFFFAOYSA-N
XLogP1.95
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone (CID 110223438) is 1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone is Cn1nccc1C1(O)CC2CCC(C1)N2C(=O)CSc1ccccn1.
What is the InChIKey of 1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is BLPKCZVTYXMJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-21-15(7-9-20-21)18(24)10-13-5-6-14(11-18)22(13)17(23)12-25-16-4-2-3-8-19-16/h2-4,7-9,13-14,24H,5-6,10-12H2,1H3.
What are the key properties of 1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone?
1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 358.47 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 110223438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).