pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C11H12N2OS — CID 122160424

IUPACpyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccncc1)N1CC2CC1CS2
InChIInChI=1S/C11H12N2OS/c14-11(8-1-3-12-4-2-8)13-6-10-5-9(13)7-15-10/h1-4,9-10H,5-7H2
InChIKeyMZYGASLHEPBKOU-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.41
Rot. Bonds1

About pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122160424) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Namepyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122160424
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Namepyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccncc1)N1CC2CC1CS2
InChIInChI=1S/C11H12N2OS/c14-11(8-1-3-12-4-2-8)13-6-10-5-9(13)7-15-10/h1-4,9-10H,5-7H2
InChIKeyMZYGASLHEPBKOU-UHFFFAOYSA-N
XLogP1.41
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122160424) is pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is O=C(c1ccncc1)N1CC2CC1CS2.
What is the InChIKey of pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is MZYGASLHEPBKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c14-11(8-1-3-12-4-2-8)13-6-10-5-9(13)7-15-10/h1-4,9-10H,5-7H2.
What are the key properties of pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 220.30 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122160424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).