4-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbutanamide

C25H26N4O4 — CID 1263429

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbutanamide
SMILESCc1ccc(-c2noc(CN(C(=O)CCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1
InChIInChI=1S/C25H26N4O4/c1-16(2)29(15-21-26-23(27-33-21)18-12-10-17(3)11-13-18)22(30)9-6-14-28-24(31)19-7-4-5-8-20(19)25(28)32/h4-5,7-8,10-13,16H,6,9,14-15H2,1-3H3
InChIKeyWZNBZKPDJUMMSQ-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.86
Rot. Bonds8

About 4-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbutanamide

4-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbutanamide (PubChem CID 1263429) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbutanamide
PubChem CID1263429
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbutanamide
SMILESCc1ccc(-c2noc(CN(C(=O)CCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1
InChIInChI=1S/C25H26N4O4/c1-16(2)29(15-21-26-23(27-33-21)18-12-10-17(3)11-13-18)22(30)9-6-14-28-24(31)19-7-4-5-8-20(19)25(28)32/h4-5,7-8,10-13,16H,6,9,14-15H2,1-3H3
InChIKeyWZNBZKPDJUMMSQ-UHFFFAOYSA-N
XLogP3.86
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbutanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbutanamide (CID 1263429) is 4-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbutanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbutanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbutanamide is Cc1ccc(-c2noc(CN(C(=O)CCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbutanamide?
The InChIKey is WZNBZKPDJUMMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-16(2)29(15-21-26-23(27-33-21)18-12-10-17(3)11-13-18)22(30)9-6-14-28-24(31)19-7-4-5-8-20(19)25(28)32/h4-5,7-8,10-13,16H,6,9,14-15H2,1-3H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbutanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbutanamide has a molecular weight of 446.51 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 1263429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).