[(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone

C20H28N2O3S — CID 124794370

IUPAC[(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone
SMILESO=C(C1CCSCC1)N1CC2(C1)OCC[C@H]2CCOCc1ccncc1
InChIInChI=1S/C20H28N2O3S/c23-19(17-5-11-26-12-6-17)22-14-20(15-22)18(4-10-25-20)3-9-24-13-16-1-7-21-8-2-16/h1-2,7-8,17-18H,3-6,9-15H2/t18-/m1/s1
InChIKeyRIPFWRZBWVJPFH-GOSISDBHSA-N
MW376.52 g/mol
LogP2.75
Rot. Bonds6

About [(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone

[(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone (PubChem CID 124794370) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is [(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone.

Molecular Properties

Compound Name[(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone
PubChem CID124794370
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name[(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone
SMILESO=C(C1CCSCC1)N1CC2(C1)OCC[C@H]2CCOCc1ccncc1
InChIInChI=1S/C20H28N2O3S/c23-19(17-5-11-26-12-6-17)22-14-20(15-22)18(4-10-25-20)3-9-24-13-16-1-7-21-8-2-16/h1-2,7-8,17-18H,3-6,9-15H2/t18-/m1/s1
InChIKeyRIPFWRZBWVJPFH-GOSISDBHSA-N
XLogP2.75
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124790316
cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124803779
(4-methylphenyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124822248
(1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131654719
(6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124811684
cyclobutyl-[8-[2-(pyridin-3-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155862417
8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155831403
(1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 171693938
1,2-oxazol-4-yl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124790945
(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124790929
8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane
CID 133137089
(8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124805764

Frequently Asked Questions

What is the IUPAC name of [(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone?
The IUPAC name of [(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone (CID 124794370) is [(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone.
What is the SMILES notation for [(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone?
The canonical SMILES for [(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone is O=C(C1CCSCC1)N1CC2(C1)OCC[C@H]2CCOCc1ccncc1.
What is the InChIKey of [(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone?
The InChIKey is RIPFWRZBWVJPFH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H28N2O3S/c23-19(17-5-11-26-12-6-17)22-14-20(15-22)18(4-10-25-20)3-9-24-13-16-1-7-21-8-2-16/h1-2,7-8,17-18H,3-6,9-15H2/t18-/m1/s1.
What are the key properties of [(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone?
[(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone has a molecular weight of 376.52 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone is sourced from PubChem (CID 124794370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).