[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone

C19H22N2O3S — CID 97419529

IUPAC[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1
InChIInChI=1S/C19H22N2O3S/c22-18(17-3-1-10-25-17)21-9-2-6-19(14-21)11-16(13-24-19)23-12-15-4-7-20-8-5-15/h1,3-5,7-8,10,16H,2,6,9,11-14H2/t16-,19+/m1/s1
InChIKeyGARZNABKTYLDQV-APWZRJJASA-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-2-ylmethanone

[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone (PubChem CID 97419529) 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-2-ylmethanone.

Molecular Properties

Compound Name[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone
PubChem CID97419529
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-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1
InChIInChI=1S/C19H22N2O3S/c22-18(17-3-1-10-25-17)21-9-2-6-19(14-21)11-16(13-24-19)23-12-15-4-7-20-8-5-15/h1,3-5,7-8,10,16H,2,6,9,11-14H2/t16-,19+/m1/s1
InChIKeyGARZNABKTYLDQV-APWZRJJASA-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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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-2-ylmethanone?
The IUPAC name of [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone (CID 97419529) is [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)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-2-ylmethanone?
The InChIKey is GARZNABKTYLDQV-APWZRJJASA-N. The full InChI is InChI=1S/C19H22N2O3S/c22-18(17-3-1-10-25-17)21-9-2-6-19(14-21)11-16(13-24-19)23-12-15-4-7-20-8-5-15/h1,3-5,7-8,10,16H,2,6,9,11-14H2/t16-,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-2-ylmethanone?
[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-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-2-ylmethanone is sourced from PubChem (CID 97419529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).