[(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone

C17H18N4O2S — CID 124797108

IUPAC[(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1CC2(C[C@H](OCc3ccncc3)CS2)C1
InChIInChI=1S/C17H18N4O2S/c22-16(15-3-6-19-12-20-15)21-10-17(11-21)7-14(9-24-17)23-8-13-1-4-18-5-2-13/h1-6,12,14H,7-11H2/t14-/m0/s1
InChIKeyZOQCAGKKRHJOFK-AWEZNQCLSA-N
MW342.42 g/mol
LogP1.79
Rot. Bonds4

About [(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone

[(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone (PubChem CID 124797108) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is [(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
PubChem CID124797108
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name[(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1CC2(C[C@H](OCc3ccncc3)CS2)C1
InChIInChI=1S/C17H18N4O2S/c22-16(15-3-6-19-12-20-15)21-10-17(11-21)7-14(9-24-17)23-8-13-1-4-18-5-2-13/h1-6,12,14H,7-11H2/t14-/m0/s1
InChIKeyZOQCAGKKRHJOFK-AWEZNQCLSA-N
XLogP1.79
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone with MolForge

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Related Compounds

[(7R)-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
CID 124791489
[(7S)-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
CID 124792542
2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131692469
[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828262
[(8S)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone
CID 124796510
[(7S)-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
CID 124791057
pyridin-2-yl-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131677620
3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile
CID 131692047
(4-methylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155827026
2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155862556
(3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155844660
(7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 124895191

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone (CID 124797108) is [(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone is O=C(c1ccncn1)N1CC2(C[C@H](OCc3ccncc3)CS2)C1.
What is the InChIKey of [(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone?
The InChIKey is ZOQCAGKKRHJOFK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-16(15-3-6-19-12-20-15)21-10-17(11-21)7-14(9-24-17)23-8-13-1-4-18-5-2-13/h1-6,12,14H,7-11H2/t14-/m0/s1.
What are the key properties of [(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone?
[(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone has a molecular weight of 342.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 124797108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).