(E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide

C21H23N5O6 — CID 178154746

IUPAC(E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide
SMILESCN(Cc1nc(-c2ccc(CO)cc2)no1)/C(C=O)=C/C(=O)N(C)C1CCC(=O)NC1=O
InChIInChI=1S/C21H23N5O6/c1-25(10-18-23-20(24-32-18)14-5-3-13(11-27)4-6-14)15(12-28)9-19(30)26(2)16-7-8-17(29)22-21(16)31/h3-6,9,12,16,27H,7-8,10-11H2,1-2H3,(H,22,29,31)/b15-9+
InChIKeyUFRXHEDZDBVKDH-OQLLNIDSSA-N
MW441.44 g/mol
LogP0.01
Rot. Bonds8

About (E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide

(E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide (PubChem CID 178154746) has the molecular formula C21H23N5O6 and a molecular weight of 441.44 g/mol. Its IUPAC name is (E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide
PubChem CID178154746
Molecular FormulaC21H23N5O6
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name(E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide
SMILESCN(Cc1nc(-c2ccc(CO)cc2)no1)/C(C=O)=C/C(=O)N(C)C1CCC(=O)NC1=O
InChIInChI=1S/C21H23N5O6/c1-25(10-18-23-20(24-32-18)14-5-3-13(11-27)4-6-14)15(12-28)9-19(30)26(2)16-7-8-17(29)22-21(16)31/h3-6,9,12,16,27H,7-8,10-11H2,1-2H3,(H,22,29,31)/b15-9+
InChIKeyUFRXHEDZDBVKDH-OQLLNIDSSA-N
XLogP0.01
TPSA145.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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
4-[5-[[cyclohexyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 25219232
3-[3-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 178154861
(2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one
CID 56643753
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethylphenyl)-N-methylacetamide
CID 100773763
2-(4-ethylphenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbutanamide
CID 132663506
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
CID 99997319
(E)-3-(4-methoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 50874817
1-[[3-[3-[2-(difluoromethyl)-3-pyridinyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methyl-3,4-dihydro-2H-pyridine-5-carboxamide
CID 178100896
methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 45192773
3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912306
2-[cyclopropyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 122100809

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide?
The IUPAC name of (E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide (CID 178154746) is (E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide is CN(Cc1nc(-c2ccc(CO)cc2)no1)/C(C=O)=C/C(=O)N(C)C1CCC(=O)NC1=O.
What is the InChIKey of (E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide?
The InChIKey is UFRXHEDZDBVKDH-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H23N5O6/c1-25(10-18-23-20(24-32-18)14-5-3-13(11-27)4-6-14)15(12-28)9-19(30)26(2)16-7-8-17(29)22-21(16)31/h3-6,9,12,16,27H,7-8,10-11H2,1-2H3,(H,22,29,31)/b15-9+.
What are the key properties of (E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide?
(E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide has a molecular weight of 441.44 g/mol, XLogP of 0.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide is sourced from PubChem (CID 178154746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).