6-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylhexanamide

C27H30N4O4 — CID 2233957

IUPAC6-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylhexanamide
SMILESCc1ccc(-c2noc(CN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1
InChIInChI=1S/C27H30N4O4/c1-18(2)31(17-23-28-25(29-35-23)20-14-12-19(3)13-15-20)24(32)11-5-4-8-16-30-26(33)21-9-6-7-10-22(21)27(30)34/h6-7,9-10,12-15,18H,4-5,8,11,16-17H2,1-3H3
InChIKeyUXWHGCXMLGZWIU-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.64
Rot. Bonds10

About 6-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylhexanamide

6-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylhexanamide (PubChem CID 2233957) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 6-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylhexanamide.

Molecular Properties

Compound Name6-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylhexanamide
PubChem CID2233957
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name6-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylhexanamide
SMILESCc1ccc(-c2noc(CN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1
InChIInChI=1S/C27H30N4O4/c1-18(2)31(17-23-28-25(29-35-23)20-14-12-19(3)13-15-20)24(32)11-5-4-8-16-30-26(33)21-9-6-7-10-22(21)27(30)34/h6-7,9-10,12-15,18H,4-5,8,11,16-17H2,1-3H3
InChIKeyUXWHGCXMLGZWIU-UHFFFAOYSA-N
XLogP4.64
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylhexanamide?
The IUPAC name of 6-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylhexanamide (CID 2233957) is 6-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylhexanamide.
What is the SMILES notation for 6-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylhexanamide?
The canonical SMILES for 6-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylhexanamide is Cc1ccc(-c2noc(CN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1.
What is the InChIKey of 6-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylhexanamide?
The InChIKey is UXWHGCXMLGZWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-18(2)31(17-23-28-25(29-35-23)20-14-12-19(3)13-15-20)24(32)11-5-4-8-16-30-26(33)21-9-6-7-10-22(21)27(30)34/h6-7,9-10,12-15,18H,4-5,8,11,16-17H2,1-3H3.
What are the key properties of 6-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylhexanamide?
6-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylhexanamide has a molecular weight of 474.56 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylhexanamide is sourced from PubChem (CID 2233957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).