[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone

C19H22N2O3S — CID 97419526

IUPAC[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1
InChIInChI=1S/C19H22N2O3S/c22-18(16-4-9-25-13-16)21-8-1-5-19(14-21)10-17(12-24-19)23-11-15-2-6-20-7-3-15/h2-4,6-7,9,13,17H,1,5,8,10-12,14H2/t17-,19+/m1/s1
InChIKeyYAOZMYDVAGZYSM-MJGOQNOKSA-N
MW358.46 g/mol
LogP3.12
Rot. Bonds4

About [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone

[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone (PubChem CID 97419526) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone
PubChem CID97419526
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1
InChIInChI=1S/C19H22N2O3S/c22-18(16-4-9-25-13-16)21-8-1-5-19(14-21)10-17(12-24-19)23-11-15-2-6-20-7-3-15/h2-4,6-7,9,13,17H,1,5,8,10-12,14H2/t17-,19+/m1/s1
InChIKeyYAOZMYDVAGZYSM-MJGOQNOKSA-N
XLogP3.12
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone
CID 97419504
[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830003
(2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419525
(3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-thiophen-3-ylmethanone
CID 134075043
2-methoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155843197
1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone
CID 97420030
2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155846144
pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155827100
phenyl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97474956
[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone
CID 97419440
(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155865414
pyridin-4-yl-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97409098

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone (CID 97419526) is [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1.
What is the InChIKey of [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone?
The InChIKey is YAOZMYDVAGZYSM-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H22N2O3S/c22-18(16-4-9-25-13-16)21-8-1-5-19(14-21)10-17(12-24-19)23-11-15-2-6-20-7-3-15/h2-4,6-7,9,13,17H,1,5,8,10-12,14H2/t17-,19+/m1/s1.
What are the key properties of [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone?
[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone has a molecular weight of 358.46 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97419526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).