[4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone

C23H33FN4O4S — CID 58333439

IUPAC[4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(N2CCC(=NOC3CCN(C(=O)N4CCCCC4)CC3)CC2)c(F)c1
InChIInChI=1S/C23H33FN4O4S/c1-33(30,31)20-5-6-22(21(24)17-20)26-13-7-18(8-14-26)25-32-19-9-15-28(16-10-19)23(29)27-11-3-2-4-12-27/h5-6,17,19H,2-4,7-16H2,1H3
InChIKeyCYBFMGBZODZGEW-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.27
Rot. Bonds4

About [4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone

[4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone (PubChem CID 58333439) has the molecular formula C23H33FN4O4S and a molecular weight of 480.61 g/mol. Its IUPAC name is [4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone
PubChem CID58333439
Molecular FormulaC23H33FN4O4S
Molecular Weight480.61 g/mol
Exact Mass480.22
IUPAC Name[4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(N2CCC(=NOC3CCN(C(=O)N4CCCCC4)CC3)CC2)c(F)c1
InChIInChI=1S/C23H33FN4O4S/c1-33(30,31)20-5-6-22(21(24)17-20)26-13-7-18(8-14-26)25-32-19-9-15-28(16-10-19)23(29)27-11-3-2-4-12-27/h5-6,17,19H,2-4,7-16H2,1H3
InChIKeyCYBFMGBZODZGEW-UHFFFAOYSA-N
XLogP3.27
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone (CID 58333439) is [4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone is CS(=O)(=O)c1ccc(N2CCC(=NOC3CCN(C(=O)N4CCCCC4)CC3)CC2)c(F)c1.
What is the InChIKey of [4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is CYBFMGBZODZGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O4S/c1-33(30,31)20-5-6-22(21(24)17-20)26-13-7-18(8-14-26)25-32-19-9-15-28(16-10-19)23(29)27-11-3-2-4-12-27/h5-6,17,19H,2-4,7-16H2,1H3.
What are the key properties of [4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone?
[4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 480.61 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58333439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).