3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one

C17H18N4O2S — CID 69053764

IUPAC3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
SMILESO=C1OC2(CN3CCC2CC3)CN1c1nc(-c2ccncc2)cs1
InChIInChI=1S/C17H18N4O2S/c22-16-21(11-17(23-16)10-20-7-3-13(17)4-8-20)15-19-14(9-24-15)12-1-5-18-6-2-12/h1-2,5-6,9,13H,3-4,7-8,10-11H2
InChIKeyXBBILQSGYGHSNM-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.63
Rot. Bonds2

About 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one

3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one (PubChem CID 69053764) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one.

Molecular Properties

Compound Name3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
PubChem CID69053764
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
SMILESO=C1OC2(CN3CCC2CC3)CN1c1nc(-c2ccncc2)cs1
InChIInChI=1S/C17H18N4O2S/c22-16-21(11-17(23-16)10-20-7-3-13(17)4-8-20)15-19-14(9-24-15)12-1-5-18-6-2-12/h1-2,5-6,9,13H,3-4,7-8,10-11H2
InChIKeyXBBILQSGYGHSNM-UHFFFAOYSA-N
XLogP2.63
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
The IUPAC name of 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one (CID 69053764) is 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one.
What is the SMILES notation for 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
The canonical SMILES for 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one is O=C1OC2(CN3CCC2CC3)CN1c1nc(-c2ccncc2)cs1.
What is the InChIKey of 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
The InChIKey is XBBILQSGYGHSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-16-21(11-17(23-16)10-20-7-3-13(17)4-8-20)15-19-14(9-24-15)12-1-5-18-6-2-12/h1-2,5-6,9,13H,3-4,7-8,10-11H2.
What are the key properties of 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one has a molecular weight of 342.42 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one is sourced from PubChem (CID 69053764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).