4-[1-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperidin-4-yl]oxybenzonitrile

C17H20N4O5S — CID 69288611

IUPAC4-[1-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperidin-4-yl]oxybenzonitrile
SMILESCC1(CS(=O)(=O)N2CCC(Oc3ccc(C#N)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C17H20N4O5S/c1-17(15(22)19-16(23)20-17)11-27(24,25)21-8-6-14(7-9-21)26-13-4-2-12(10-18)3-5-13/h2-5,14H,6-9,11H2,1H3,(H2,19,20,22,23)
InChIKeyQGMCYSYDIYFILU-UHFFFAOYSA-N
MW392.44 g/mol
LogP0.33
Rot. Bonds5

About 4-[1-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperidin-4-yl]oxybenzonitrile

4-[1-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 69288611) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-[1-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperidin-4-yl]oxybenzonitrile
PubChem CID69288611
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name4-[1-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperidin-4-yl]oxybenzonitrile
SMILESCC1(CS(=O)(=O)N2CCC(Oc3ccc(C#N)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C17H20N4O5S/c1-17(15(22)19-16(23)20-17)11-27(24,25)21-8-6-14(7-9-21)26-13-4-2-12(10-18)3-5-13/h2-5,14H,6-9,11H2,1H3,(H2,19,20,22,23)
InChIKeyQGMCYSYDIYFILU-UHFFFAOYSA-N
XLogP0.33
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[1-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperidin-4-yl]oxybenzonitrile (CID 69288611) is 4-[1-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[1-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperidin-4-yl]oxybenzonitrile is CC1(CS(=O)(=O)N2CCC(Oc3ccc(C#N)cc3)CC2)NC(=O)NC1=O.
What is the InChIKey of 4-[1-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is QGMCYSYDIYFILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-17(15(22)19-16(23)20-17)11-27(24,25)21-8-6-14(7-9-21)26-13-4-2-12(10-18)3-5-13/h2-5,14H,6-9,11H2,1H3,(H2,19,20,22,23).
What are the key properties of 4-[1-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperidin-4-yl]oxybenzonitrile?
4-[1-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 392.44 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 69288611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).