1-propyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4,5-trione

C13H12N4O4S — CID 8627216

IUPAC1-propyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(Cc2nc(-c3ccsc3)no2)C1=O
InChIInChI=1S/C13H12N4O4S/c1-2-4-16-11(18)12(19)17(13(16)20)6-9-14-10(15-21-9)8-3-5-22-7-8/h3,5,7H,2,4,6H2,1H3
InChIKeyYRAKRQWNILQKCK-UHFFFAOYSA-N
MW320.33 g/mol
LogP1.50
Rot. Bonds5

About 1-propyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4,5-trione

1-propyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4,5-trione (PubChem CID 8627216) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 1-propyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-propyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4,5-trione
PubChem CID8627216
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Name1-propyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(Cc2nc(-c3ccsc3)no2)C1=O
InChIInChI=1S/C13H12N4O4S/c1-2-4-16-11(18)12(19)17(13(16)20)6-9-14-10(15-21-9)8-3-5-22-7-8/h3,5,7H,2,4,6H2,1H3
InChIKeyYRAKRQWNILQKCK-UHFFFAOYSA-N
XLogP1.50
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-propyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4,5-trione (CID 8627216) is 1-propyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-propyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-propyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4,5-trione is CCCN1C(=O)C(=O)N(Cc2nc(-c3ccsc3)no2)C1=O.
What is the InChIKey of 1-propyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4,5-trione?
The InChIKey is YRAKRQWNILQKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c1-2-4-16-11(18)12(19)17(13(16)20)6-9-14-10(15-21-9)8-3-5-22-7-8/h3,5,7H,2,4,6H2,1H3.
What are the key properties of 1-propyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4,5-trione?
1-propyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4,5-trione has a molecular weight of 320.33 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 8627216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).