4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile

C21H22N4O4S — CID 10982823

IUPAC4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile
SMILESCC1(C)NC(=O)N(CC(CSc2ccc(Oc3ccc(C#N)cc3)cc2)NO)C1=O
InChIInChI=1S/C21H22N4O4S/c1-21(2)19(26)25(20(27)23-21)12-15(24-28)13-30-18-9-7-17(8-10-18)29-16-5-3-14(11-22)4-6-16/h3-10,15,24,28H,12-13H2,1-2H3,(H,23,27)
InChIKeyAOWILDXIZIFHIV-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.12
Rot. Bonds8

About 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile

4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile (PubChem CID 10982823) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile
PubChem CID10982823
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile
SMILESCC1(C)NC(=O)N(CC(CSc2ccc(Oc3ccc(C#N)cc3)cc2)NO)C1=O
InChIInChI=1S/C21H22N4O4S/c1-21(2)19(26)25(20(27)23-21)12-15(24-28)13-30-18-9-7-17(8-10-18)29-16-5-3-14(11-22)4-6-16/h3-10,15,24,28H,12-13H2,1-2H3,(H,23,27)
InChIKeyAOWILDXIZIFHIV-UHFFFAOYSA-N
XLogP3.12
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 11812900
N-[1-[4-(4-cyanophenoxy)phenyl]sulfanyl-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propan-2-yl]-N-hydroxyformamide
CID 11048709
3-[(2S)-2-(hydroxyamino)-3-phenoxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 101178069
3-[2-(4-hydroxyphenyl)sulfanylethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 47298341
4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile
CID 18086925
3-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 769267
4-[2-[4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]ethoxy]benzonitrile
CID 46816762
4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 18086907
3-[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 26011422
N-[(3R,4R)-4-(4-cyanophenoxy)oxan-3-yl]-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 91772381
4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 55410147
4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile
CID 31574507

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile?
The IUPAC name of 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile (CID 10982823) is 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile?
The canonical SMILES for 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile is CC1(C)NC(=O)N(CC(CSc2ccc(Oc3ccc(C#N)cc3)cc2)NO)C1=O.
What is the InChIKey of 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile?
The InChIKey is AOWILDXIZIFHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-21(2)19(26)25(20(27)23-21)12-15(24-28)13-30-18-9-7-17(8-10-18)29-16-5-3-14(11-22)4-6-16/h3-10,15,24,28H,12-13H2,1-2H3,(H,23,27).
What are the key properties of 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile?
4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile has a molecular weight of 426.50 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(hydroxyamino)propyl]sulfanylphenoxy]benzonitrile is sourced from PubChem (CID 10982823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).