1-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one

C18H28N4O5S — CID 91912905

IUPAC1-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one
SMILESCCn1cc(S(=O)(=O)N2CCC(N3C(=O)C(OC)C34CCOCC4)CC2)cn1
InChIInChI=1S/C18H28N4O5S/c1-3-20-13-15(12-19-20)28(24,25)21-8-4-14(5-9-21)22-17(23)16(26-2)18(22)6-10-27-11-7-18/h12-14,16H,3-11H2,1-2H3
InChIKeyCBEIHGAQIBJWOV-UHFFFAOYSA-N
MW412.51 g/mol
LogP0.46
Rot. Bonds5

About 1-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one

1-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one (PubChem CID 91912905) has the molecular formula C18H28N4O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name1-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one
PubChem CID91912905
Molecular FormulaC18H28N4O5S
Molecular Weight412.51 g/mol
Exact Mass412.18
IUPAC Name1-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one
SMILESCCn1cc(S(=O)(=O)N2CCC(N3C(=O)C(OC)C34CCOCC4)CC2)cn1
InChIInChI=1S/C18H28N4O5S/c1-3-20-13-15(12-19-20)28(24,25)21-8-4-14(5-9-21)22-17(23)16(26-2)18(22)6-10-27-11-7-18/h12-14,16H,3-11H2,1-2H3
InChIKeyCBEIHGAQIBJWOV-UHFFFAOYSA-N
XLogP0.46
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one?
The IUPAC name of 1-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one (CID 91912905) is 1-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one.
What is the SMILES notation for 1-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one?
The canonical SMILES for 1-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one is CCn1cc(S(=O)(=O)N2CCC(N3C(=O)C(OC)C34CCOCC4)CC2)cn1.
What is the InChIKey of 1-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one?
The InChIKey is CBEIHGAQIBJWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5S/c1-3-20-13-15(12-19-20)28(24,25)21-8-4-14(5-9-21)22-17(23)16(26-2)18(22)6-10-27-11-7-18/h12-14,16H,3-11H2,1-2H3.
What are the key properties of 1-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one?
1-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one has a molecular weight of 412.51 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one is sourced from PubChem (CID 91912905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).