1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[5-(5-methyl-1H-pyrazol-3-yl)furan-2-yl]sulfonylpiperidin-4-yl]methanone

C21H28N4O6S — CID 50787056

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[5-(5-methyl-1H-pyrazol-3-yl)furan-2-yl]sulfonylpiperidin-4-yl]methanone
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)o2)n[nH]1
InChIInChI=1S/C21H28N4O6S/c1-15-14-17(23-22-15)18-2-3-19(31-18)32(27,28)25-8-4-16(5-9-25)20(26)24-10-6-21(7-11-24)29-12-13-30-21/h2-3,14,16H,4-13H2,1H3,(H,22,23)
InChIKeyAQOOSLWRHUISDM-UHFFFAOYSA-N
MW464.54 g/mol
LogP1.74
Rot. Bonds4

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[5-(5-methyl-1H-pyrazol-3-yl)furan-2-yl]sulfonylpiperidin-4-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[5-(5-methyl-1H-pyrazol-3-yl)furan-2-yl]sulfonylpiperidin-4-yl]methanone (PubChem CID 50787056) has the molecular formula C21H28N4O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[5-(5-methyl-1H-pyrazol-3-yl)furan-2-yl]sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[5-(5-methyl-1H-pyrazol-3-yl)furan-2-yl]sulfonylpiperidin-4-yl]methanone
PubChem CID50787056
Molecular FormulaC21H28N4O6S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[5-(5-methyl-1H-pyrazol-3-yl)furan-2-yl]sulfonylpiperidin-4-yl]methanone
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)o2)n[nH]1
InChIInChI=1S/C21H28N4O6S/c1-15-14-17(23-22-15)18-2-3-19(31-18)32(27,28)25-8-4-16(5-9-25)20(26)24-10-6-21(7-11-24)29-12-13-30-21/h2-3,14,16H,4-13H2,1H3,(H,22,23)
InChIKeyAQOOSLWRHUISDM-UHFFFAOYSA-N
XLogP1.74
TPSA117.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[5-(5-methyl-1H-pyrazol-3-yl)furan-2-yl]sulfonylpiperidin-4-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[5-(5-methyl-1H-pyrazol-3-yl)furan-2-yl]sulfonylpiperidin-4-yl]methanone (CID 50787056) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[5-(5-methyl-1H-pyrazol-3-yl)furan-2-yl]sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[5-(5-methyl-1H-pyrazol-3-yl)furan-2-yl]sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[5-(5-methyl-1H-pyrazol-3-yl)furan-2-yl]sulfonylpiperidin-4-yl]methanone is Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)o2)n[nH]1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[5-(5-methyl-1H-pyrazol-3-yl)furan-2-yl]sulfonylpiperidin-4-yl]methanone?
The InChIKey is AQOOSLWRHUISDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6S/c1-15-14-17(23-22-15)18-2-3-19(31-18)32(27,28)25-8-4-16(5-9-25)20(26)24-10-6-21(7-11-24)29-12-13-30-21/h2-3,14,16H,4-13H2,1H3,(H,22,23).
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[5-(5-methyl-1H-pyrazol-3-yl)furan-2-yl]sulfonylpiperidin-4-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[5-(5-methyl-1H-pyrazol-3-yl)furan-2-yl]sulfonylpiperidin-4-yl]methanone has a molecular weight of 464.54 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[5-(5-methyl-1H-pyrazol-3-yl)furan-2-yl]sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 50787056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).