5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile

C16H20N2O3S — CID 75377709

IUPAC5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile
SMILESCCOC1CC(O)C12CCN(C(=O)c1cc(C#N)cs1)CC2
InChIInChI=1S/C16H20N2O3S/c1-2-21-14-8-13(19)16(14)3-5-18(6-4-16)15(20)12-7-11(9-17)10-22-12/h7,10,13-14,19H,2-6,8H2,1H3
InChIKeyJQYATIPXLHTWNN-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.01
Rot. Bonds3

About 5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile

5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile (PubChem CID 75377709) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile
PubChem CID75377709
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile
SMILESCCOC1CC(O)C12CCN(C(=O)c1cc(C#N)cs1)CC2
InChIInChI=1S/C16H20N2O3S/c1-2-21-14-8-13(19)16(14)3-5-18(6-4-16)15(20)12-7-11(9-17)10-22-12/h7,10,13-14,19H,2-6,8H2,1H3
InChIKeyJQYATIPXLHTWNN-UHFFFAOYSA-N
XLogP2.01
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chlorothiophen-2-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 97216107
[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 97216105
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 97216073
[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(3-ethylthiophen-2-yl)methanone
CID 97216060
4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile
CID 86777838
[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 97100810
[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 97100812
4-acetyl-3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile
CID 133458483
(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-(3-fluorophenyl)methanone
CID 111456864
[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(3-methylfuran-2-yl)methanone
CID 97100801
[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97216206
6-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1H-pyrimidine-2,4-dione
CID 72937772

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile?
The IUPAC name of 5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile (CID 75377709) is 5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile.
What is the SMILES notation for 5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile?
The canonical SMILES for 5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile is CCOC1CC(O)C12CCN(C(=O)c1cc(C#N)cs1)CC2.
What is the InChIKey of 5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile?
The InChIKey is JQYATIPXLHTWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-2-21-14-8-13(19)16(14)3-5-18(6-4-16)15(20)12-7-11(9-17)10-22-12/h7,10,13-14,19H,2-6,8H2,1H3.
What are the key properties of 5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile?
5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile has a molecular weight of 320.41 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile is sourced from PubChem (CID 75377709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).