2-(4-fluorophenyl)sulfonyl-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decane

C21H21FN4O4S — CID 91912505

IUPAC2-(4-fluorophenyl)sulfonyl-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decane
SMILESO=S(=O)(c1ccc(F)cc1)N1CC(c2nnc(-c3ccncc3)o2)C2(CCOCC2)C1
InChIInChI=1S/C21H21FN4O4S/c22-16-1-3-17(4-2-16)31(27,28)26-13-18(21(14-26)7-11-29-12-8-21)20-25-24-19(30-20)15-5-9-23-10-6-15/h1-6,9-10,18H,7-8,11-14H2
InChIKeyVJEGUTYQDYSHLZ-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.86
Rot. Bonds4

About 2-(4-fluorophenyl)sulfonyl-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decane

2-(4-fluorophenyl)sulfonyl-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decane (PubChem CID 91912505) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decane
PubChem CID91912505
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name2-(4-fluorophenyl)sulfonyl-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decane
SMILESO=S(=O)(c1ccc(F)cc1)N1CC(c2nnc(-c3ccncc3)o2)C2(CCOCC2)C1
InChIInChI=1S/C21H21FN4O4S/c22-16-1-3-17(4-2-16)31(27,28)26-13-18(21(14-26)7-11-29-12-8-21)20-25-24-19(30-20)15-5-9-23-10-6-15/h1-6,9-10,18H,7-8,11-14H2
InChIKeyVJEGUTYQDYSHLZ-UHFFFAOYSA-N
XLogP2.86
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonyl-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decane?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decane (CID 91912505) is 2-(4-fluorophenyl)sulfonyl-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decane.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decane?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decane is O=S(=O)(c1ccc(F)cc1)N1CC(c2nnc(-c3ccncc3)o2)C2(CCOCC2)C1.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decane?
The InChIKey is VJEGUTYQDYSHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c22-16-1-3-17(4-2-16)31(27,28)26-13-18(21(14-26)7-11-29-12-8-21)20-25-24-19(30-20)15-5-9-23-10-6-15/h1-6,9-10,18H,7-8,11-14H2.
What are the key properties of 2-(4-fluorophenyl)sulfonyl-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decane?
2-(4-fluorophenyl)sulfonyl-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decane has a molecular weight of 444.49 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decane is sourced from PubChem (CID 91912505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).