3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile

C20H19N3O2S — CID 131692047

IUPAC3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC3(CC(OCc4ccncc4)CS3)C2)c1
InChIInChI=1S/C20H19N3O2S/c21-10-16-2-1-3-17(8-16)19(24)23-13-20(14-23)9-18(12-26-20)25-11-15-4-6-22-7-5-15/h1-8,18H,9,11-14H2
InChIKeyCEQBXIBTCMQNAB-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.87
Rot. Bonds4

About 3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile

3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile (PubChem CID 131692047) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile
PubChem CID131692047
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC3(CC(OCc4ccncc4)CS3)C2)c1
InChIInChI=1S/C20H19N3O2S/c21-10-16-2-1-3-17(8-16)19(24)23-13-20(14-23)9-18(12-26-20)25-11-15-4-6-22-7-5-15/h1-8,18H,9,11-14H2
InChIKeyCEQBXIBTCMQNAB-UHFFFAOYSA-N
XLogP2.87
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
CID 124797108
(3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155844660
[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828262
(4-methylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155827026
2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131692469
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155866316
[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone
CID 131662707
(1-methylindol-5-yl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131692170
[(7R)-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
CID 124791489
(7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 124895191
(3-hydroxyphenyl)-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone
CID 131692208
(7R)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 124895190

Frequently Asked Questions

What is the IUPAC name of 3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile?
The IUPAC name of 3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile (CID 131692047) is 3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile.
What is the SMILES notation for 3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile?
The canonical SMILES for 3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CC3(CC(OCc4ccncc4)CS3)C2)c1.
What is the InChIKey of 3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile?
The InChIKey is CEQBXIBTCMQNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c21-10-16-2-1-3-17(8-16)19(24)23-13-20(14-23)9-18(12-26-20)25-11-15-4-6-22-7-5-15/h1-8,18H,9,11-14H2.
What are the key properties of 3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile?
3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile has a molecular weight of 365.46 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile is sourced from PubChem (CID 131692047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).