1-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]-3-phenylurea

C17H11N5O4 — CID 5299785

IUPAC1-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nonc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11N5O4/c23-15-11-8-4-5-9-12(11)16(24)22(15)14-13(20-26-21-14)19-17(25)18-10-6-2-1-3-7-10/h1-9H,(H2,18,19,20,25)
InChIKeyHYALGGKJJPUCMG-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.51
Rot. Bonds3

About 1-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]-3-phenylurea

1-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]-3-phenylurea (PubChem CID 5299785) has the molecular formula C17H11N5O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is 1-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]-3-phenylurea
PubChem CID5299785
Molecular FormulaC17H11N5O4
Molecular Weight349.31 g/mol
Exact Mass349.08
IUPAC Name1-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nonc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11N5O4/c23-15-11-8-4-5-9-12(11)16(24)22(15)14-13(20-26-21-14)19-17(25)18-10-6-2-1-3-7-10/h1-9H,(H2,18,19,20,25)
InChIKeyHYALGGKJJPUCMG-UHFFFAOYSA-N
XLogP2.51
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]benzamide
CID 5302332
2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,2,5-oxadiazol-3-yl]isoindole-1,3-dione
CID 7348154
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
CID 14250673
3-(1,3-dioxoisoindol-2-yl)pyrazine-2-carboxylic acid
CID 63259830
3-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,2,5-oxadiazol-3-yl)propanamide
CID 171980853
1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea
CID 126139632
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 56508067
1-(3,5-dichloro-2-pyridinyl)-3-phenylurea
CID 27161092
4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide
CID 154148523
4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzamide
CID 1162393
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]-3-phenylurea?
The IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]-3-phenylurea (CID 5299785) is 1-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]-3-phenylurea?
The canonical SMILES for 1-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1nonc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]-3-phenylurea?
The InChIKey is HYALGGKJJPUCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O4/c23-15-11-8-4-5-9-12(11)16(24)22(15)14-13(20-26-21-14)19-17(25)18-10-6-2-1-3-7-10/h1-9H,(H2,18,19,20,25).
What are the key properties of 1-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]-3-phenylurea?
1-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]-3-phenylurea has a molecular weight of 349.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dioxoisoindol-2-yl)-1,2,5-oxadiazol-3-yl]-3-phenylurea is sourced from PubChem (CID 5299785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).