5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

C22H21N7O4 — CID 55730818

IUPAC5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CN3C(=O)NC(C)(c4ccc(C#N)cc4)C3=O)CC2)o1
InChIInChI=1S/C22H21N7O4/c1-14-25-17(12-24)19(33-14)28-9-7-27(8-10-28)18(30)13-29-20(31)22(2,26-21(29)32)16-5-3-15(11-23)4-6-16/h3-6H,7-10,13H2,1-2H3,(H,26,32)
InChIKeyQJIQMAOTQDCAQM-UHFFFAOYSA-N
MW447.46 g/mol
LogP0.84
Rot. Bonds4

About 5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 55730818) has the molecular formula C22H21N7O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
PubChem CID55730818
Molecular FormulaC22H21N7O4
Molecular Weight447.46 g/mol
Exact Mass447.17
IUPAC Name5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CN3C(=O)NC(C)(c4ccc(C#N)cc4)C3=O)CC2)o1
InChIInChI=1S/C22H21N7O4/c1-14-25-17(12-24)19(33-14)28-9-7-27(8-10-28)18(30)13-29-20(31)22(2,26-21(29)32)16-5-3-15(11-23)4-6-16/h3-6H,7-10,13H2,1-2H3,(H,26,32)
InChIKeyQJIQMAOTQDCAQM-UHFFFAOYSA-N
XLogP0.84
TPSA146.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[4-[2-(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 55733934
5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55733167
ethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 18074238
4-[4-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 47056816
5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38801996
3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 94797847
2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 46687078
2-[(4R)-4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclohexylacetamide
CID 29156541
4-[(4S)-4-methyl-2,5-dioxo-1-phenacylimidazolidin-4-yl]benzonitrile
CID 93253019
2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 4790492
5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 36924762
4-[4-methyl-2,5-dioxo-1-(2-oxo-2-pyridin-4-ylethyl)imidazolidin-4-yl]benzonitrile
CID 155555500

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (CID 55730818) is 5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)CN3C(=O)NC(C)(c4ccc(C#N)cc4)C3=O)CC2)o1.
What is the InChIKey of 5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The InChIKey is QJIQMAOTQDCAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O4/c1-14-25-17(12-24)19(33-14)28-9-7-27(8-10-28)18(30)13-29-20(31)22(2,26-21(29)32)16-5-3-15(11-23)4-6-16/h3-6H,7-10,13H2,1-2H3,(H,26,32).
What are the key properties of 5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile has a molecular weight of 447.46 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 55730818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).