1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone

C19H22N2O3S — CID 97420030

IUPAC1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1
InChIInChI=1S/C19H22N2O3S/c22-18(10-17-2-1-9-25-17)21-8-5-19(14-21)11-16(13-24-19)23-12-15-3-6-20-7-4-15/h1-4,6-7,9,16H,5,8,10-14H2/t16-,19+/m1/s1
InChIKeyHYMVEFRJLZEWOD-APWZRJJASA-N
MW358.46 g/mol
LogP2.66
Rot. Bonds5

About 1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone

1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone (PubChem CID 97420030) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone
PubChem CID97420030
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1
InChIInChI=1S/C19H22N2O3S/c22-18(10-17-2-1-9-25-17)21-8-5-19(14-21)11-16(13-24-19)23-12-15-3-6-20-7-4-15/h1-4,6-7,9,16H,5,8,10-14H2/t16-,19+/m1/s1
InChIKeyHYMVEFRJLZEWOD-APWZRJJASA-N
XLogP2.66
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-phenyl-1-[(3S,5R)-3-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 97394324
2-(dimethylamino)-1-[3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 131641585
[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone
CID 97419526
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
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
(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
(2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419525
(3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97474987
1-[(7R)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone
CID 124788150
8-cyclopropylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 131644438
(3R,5S)-3-(pyridin-3-ylmethoxy)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419500
(3S,5S)-3-(pyridin-3-ylmethoxy)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419730

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone (CID 97420030) is 1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1.
What is the InChIKey of 1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone?
The InChIKey is HYMVEFRJLZEWOD-APWZRJJASA-N. The full InChI is InChI=1S/C19H22N2O3S/c22-18(10-17-2-1-9-25-17)21-8-5-19(14-21)11-16(13-24-19)23-12-15-3-6-20-7-4-15/h1-4,6-7,9,16H,5,8,10-14H2/t16-,19+/m1/s1.
What are the key properties of 1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone?
1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone has a molecular weight of 358.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 97420030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).