N-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C16H18N5O5+ — CID 53295799

IUPACN-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)CC(NCc3c(=O)o[nH][n+]3C)C2=O)cc1
InChIInChI=1S/C16H17N5O5/c1-9(22)18-10-3-5-11(6-4-10)21-14(23)7-12(15(21)24)17-8-13-16(25)26-19-20(13)2/h3-6,12,17H,7-8H2,1-2H3,(H-,18,19,22,25)/p+1
InChIKeyDBKLBVLUFUDXBZ-UHFFFAOYSA-O
MW360.35 g/mol
LogP-0.83
Rot. Bonds5

About N-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 53295799) has the molecular formula C16H18N5O5+ and a molecular weight of 360.35 g/mol. Its IUPAC name is N-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID53295799
Molecular FormulaC16H18N5O5+
Molecular Weight360.35 g/mol
Exact Mass360.13
IUPAC NameN-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)CC(NCc3c(=O)o[nH][n+]3C)C2=O)cc1
InChIInChI=1S/C16H17N5O5/c1-9(22)18-10-3-5-11(6-4-10)21-14(23)7-12(15(21)24)17-8-13-16(25)26-19-20(13)2/h3-6,12,17H,7-8H2,1-2H3,(H-,18,19,22,25)/p+1
InChIKeyDBKLBVLUFUDXBZ-UHFFFAOYSA-O
XLogP-0.83
TPSA128.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3S)-3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 1166734
N-[4-[(3S)-3-[2-(5-chloro-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 124542495
N-[4-[3-[(2-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 4198260
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione
CID 53295597
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
N-[4-[(3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 100911156
3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
CID 53291714
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione
CID 53295415
N-[4-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 7216034
ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 53291762
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluoro-N-prop-2-enylbenzamide
CID 23832309
4-[[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzamide
CID 9326089

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 53295799) is N-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)CC(NCc3c(=O)o[nH][n+]3C)C2=O)cc1.
What is the InChIKey of N-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is DBKLBVLUFUDXBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N5O5/c1-9(22)18-10-3-5-11(6-4-10)21-14(23)7-12(15(21)24)17-8-13-16(25)26-19-20(13)2/h3-6,12,17H,7-8H2,1-2H3,(H-,18,19,22,25)/p+1.
What are the key properties of N-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 360.35 g/mol, XLogP of -0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 53295799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).