3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione

C21H20N4O5 — CID 178154900

IUPAC3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
SMILESCc1ccc(-c2coc(CN(C)C3=CC(=O)N(C4CCC(=O)NC4=O)C3=O)n2)cc1
InChIInChI=1S/C21H20N4O5/c1-12-3-5-13(6-4-12)14-11-30-18(22-14)10-24(2)16-9-19(27)25(21(16)29)15-7-8-17(26)23-20(15)28/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,23,26,28)
InChIKeyHQIDERYEUYEJNY-UHFFFAOYSA-N
MW408.41 g/mol
LogP1.14
Rot. Bonds5

About 3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione

3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione (PubChem CID 178154900) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
PubChem CID178154900
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
SMILESCc1ccc(-c2coc(CN(C)C3=CC(=O)N(C4CCC(=O)NC4=O)C3=O)n2)cc1
InChIInChI=1S/C21H20N4O5/c1-12-3-5-13(6-4-12)14-11-30-18(22-14)10-24(2)16-9-19(27)25(21(16)29)15-7-8-17(26)23-20(15)28/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,23,26,28)
InChIKeyHQIDERYEUYEJNY-UHFFFAOYSA-N
XLogP1.14
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 178154829
3-[3-[methyl-[(5-phenyl-1,2,4-thiadiazol-3-yl)methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 178154935
3-[3-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 178154861
3-[3-[methyl-[[3-[3-(1,2-oxazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 178154722
3-[3-[[3-(3-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 178154851
3-[3-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 146628392
3-[3-oxo-6-(4-phenyl-1,3-oxazol-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075164
2-(2,6-dioxopiperidin-3-yl)-5-methylisoindole-1,3-dione;ethane
CID 142365131
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione (CID 178154900) is 3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione is Cc1ccc(-c2coc(CN(C)C3=CC(=O)N(C4CCC(=O)NC4=O)C3=O)n2)cc1.
What is the InChIKey of 3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione?
The InChIKey is HQIDERYEUYEJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-12-3-5-13(6-4-12)14-11-30-18(22-14)10-24(2)16-9-19(27)25(21(16)29)15-7-8-17(26)23-20(15)28/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,23,26,28).
What are the key properties of 3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione?
3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione has a molecular weight of 408.41 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 178154900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).