[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone

C20H19FN4O2S — CID 166207797

IUPAC[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone
SMILESO=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CCOCC2(CC2)C1
InChIInChI=1S/C20H19FN4O2S/c21-14-3-5-15(6-4-14)25-18(16-2-1-11-28-16)22-17(23-25)19(26)24-9-10-27-13-20(12-24)7-8-20/h1-6,11H,7-10,12-13H2
InChIKeyZNYVAGBCDZTRAS-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.39
Rot. Bonds3

About [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone

[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone (PubChem CID 166207797) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone
PubChem CID166207797
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone
SMILESO=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CCOCC2(CC2)C1
InChIInChI=1S/C20H19FN4O2S/c21-14-3-5-15(6-4-14)25-18(16-2-1-11-28-16)22-17(23-25)19(26)24-9-10-27-13-20(12-24)7-8-20/h1-6,11H,7-10,12-13H2
InChIKeyZNYVAGBCDZTRAS-UHFFFAOYSA-N
XLogP3.39
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone?
The IUPAC name of [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone (CID 166207797) is [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone is O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CCOCC2(CC2)C1.
What is the InChIKey of [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone?
The InChIKey is ZNYVAGBCDZTRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c21-14-3-5-15(6-4-14)25-18(16-2-1-11-28-16)22-17(23-25)19(26)24-9-10-27-13-20(12-24)7-8-20/h1-6,11H,7-10,12-13H2.
What are the key properties of [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone?
[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone has a molecular weight of 398.46 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone is sourced from PubChem (CID 166207797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).