N-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide

C21H20IN4O5+ — CID 53296202

IUPACN-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide
SMILESO=C(CC1OCCN(Cc2c(=O)o[nH][n+]2-c2ccccc2)C1=O)Nc1ccc(I)cc1
InChIInChI=1S/C21H19IN4O5/c22-14-6-8-15(9-7-14)23-19(27)12-18-20(28)25(10-11-30-18)13-17-21(29)31-24-26(17)16-4-2-1-3-5-16/h1-9,18H,10-13H2,(H-,23,24,27,29)/p+1
InChIKeyOPFFLNQORQMOMP-UHFFFAOYSA-O
MW535.32 g/mol
LogP1.61
Rot. Bonds6

About N-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide

N-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide (PubChem CID 53296202) has the molecular formula C21H20IN4O5+ and a molecular weight of 535.32 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide
PubChem CID53296202
Molecular FormulaC21H20IN4O5+
Molecular Weight535.32 g/mol
Exact Mass535.05
IUPAC NameN-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide
SMILESO=C(CC1OCCN(Cc2c(=O)o[nH][n+]2-c2ccccc2)C1=O)Nc1ccc(I)cc1
InChIInChI=1S/C21H19IN4O5/c22-14-6-8-15(9-7-14)23-19(27)12-18-20(28)25(10-11-30-18)13-17-21(29)31-24-26(17)16-4-2-1-3-5-16/h1-9,18H,10-13H2,(H-,23,24,27,29)/p+1
InChIKeyOPFFLNQORQMOMP-UHFFFAOYSA-O
XLogP1.61
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate
CID 53277602
2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 53290018
2-[(2S)-4-benzyl-3-oxomorpholin-2-yl]-N-(4-fluorophenyl)acetamide
CID 941057
2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 53277584
4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53296229
4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296277
3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate
CID 53289516
3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate
CID 53296331
dimethyl 5-[[2-[(2S)-4-benzyl-3-oxomorpholin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 41000175
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-benzyl-3-oxomorpholin-2-yl)acetyl]amino]benzoate
CID 21170255
2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-N-(4-chlorophenyl)acetamide
CID 7188924
phenacyl 4-[[2-(4-ethyl-3-oxomorpholin-2-yl)acetyl]amino]benzoate
CID 22778078

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide?
The IUPAC name of N-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide (CID 53296202) is N-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide.
What is the SMILES notation for N-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide?
The canonical SMILES for N-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide is O=C(CC1OCCN(Cc2c(=O)o[nH][n+]2-c2ccccc2)C1=O)Nc1ccc(I)cc1.
What is the InChIKey of N-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide?
The InChIKey is OPFFLNQORQMOMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19IN4O5/c22-14-6-8-15(9-7-14)23-19(27)12-18-20(28)25(10-11-30-18)13-17-21(29)31-24-26(17)16-4-2-1-3-5-16/h1-9,18H,10-13H2,(H-,23,24,27,29)/p+1.
What are the key properties of N-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide?
N-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide has a molecular weight of 535.32 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide is sourced from PubChem (CID 53296202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).