2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione

C23H15N5O3 — CID 169409659

IUPAC2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1N1C(c2ccccc2)C1c1nc(-c2ccncc2)no1
InChIInChI=1S/C23H15N5O3/c29-22-16-8-4-5-9-17(16)23(30)28(22)27-18(14-6-2-1-3-7-14)19(27)21-25-20(26-31-21)15-10-12-24-13-11-15/h1-13,18-19H
InChIKeyIEAFCQKRHGVFKN-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.44
Rot. Bonds4

About 2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione

2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione (PubChem CID 169409659) has the molecular formula C23H15N5O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is 2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione
PubChem CID169409659
Molecular FormulaC23H15N5O3
Molecular Weight409.41 g/mol
Exact Mass409.12
IUPAC Name2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1N1C(c2ccccc2)C1c1nc(-c2ccncc2)no1
InChIInChI=1S/C23H15N5O3/c29-22-16-8-4-5-9-17(16)23(30)28(22)27-18(14-6-2-1-3-7-14)19(27)21-25-20(26-31-21)15-10-12-24-13-11-15/h1-13,18-19H
InChIKeyIEAFCQKRHGVFKN-UHFFFAOYSA-N
XLogP3.44
TPSA92.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione (CID 169409659) is 2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1N1C(c2ccccc2)C1c1nc(-c2ccncc2)no1.
What is the InChIKey of 2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione?
The InChIKey is IEAFCQKRHGVFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O3/c29-22-16-8-4-5-9-17(16)23(30)28(22)27-18(14-6-2-1-3-7-14)19(27)21-25-20(26-31-21)15-10-12-24-13-11-15/h1-13,18-19H.
What are the key properties of 2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione?
2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione has a molecular weight of 409.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 169409659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).