N'-[1-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide

C23H26N4O5 — CID 20766622

IUPACN'-[1-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
SMILESCOc1cc(NC(=O)C(=O)NC(C)(C)Cc2cc(C)[n+]([O-])c(C)c2)ccc1-c1cnco1
InChIInChI=1S/C23H26N4O5/c1-14-8-16(9-15(2)27(14)30)11-23(3,4)26-22(29)21(28)25-17-6-7-18(19(10-17)31-5)20-12-24-13-32-20/h6-10,12-13H,11H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyYKJIQLXVWITWRM-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.68
Rot. Bonds6

About N'-[1-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide

N'-[1-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide (PubChem CID 20766622) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is N'-[1-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[1-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
PubChem CID20766622
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC NameN'-[1-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
SMILESCOc1cc(NC(=O)C(=O)NC(C)(C)Cc2cc(C)[n+]([O-])c(C)c2)ccc1-c1cnco1
InChIInChI=1S/C23H26N4O5/c1-14-8-16(9-15(2)27(14)30)11-23(3,4)26-22(29)21(28)25-17-6-7-18(19(10-17)31-5)20-12-24-13-32-20/h6-10,12-13H,11H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyYKJIQLXVWITWRM-UHFFFAOYSA-N
XLogP2.68
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(3-methylphenyl)propan-2-yl]oxamide
CID 10179570
N'-[1-[4-(3,3-dimethylbutanoylamino)phenyl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766676
N'-[1-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766678
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-[4-[(2-oxo-2-phenylacetyl)amino]phenyl]propan-2-yl]oxamide
CID 20766530
N'-[1-(2,2-dimethylpropanoylamino)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766616
tert-butyl N-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]carbamate
CID 10181213
benzyl 3-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]benzoate
CID 10208554
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-[(2-methylfuran-3-carbonyl)amino]propan-2-yl]oxamide
CID 20766511
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]propan-2-yl]oxamide
CID 22558476
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[4-(3-methoxyphenoxy)-2-methylbutan-2-yl]oxamide
CID 20766863
N'-[1-(cyclohexanecarbonylamino)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766739
N'-[4-(2-acetamido-5-methylphenoxy)-2-methylbutan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766766

Frequently Asked Questions

What is the IUPAC name of N'-[1-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide?
The IUPAC name of N'-[1-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide (CID 20766622) is N'-[1-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide.
What is the SMILES notation for N'-[1-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide?
The canonical SMILES for N'-[1-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide is COc1cc(NC(=O)C(=O)NC(C)(C)Cc2cc(C)[n+]([O-])c(C)c2)ccc1-c1cnco1.
What is the InChIKey of N'-[1-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide?
The InChIKey is YKJIQLXVWITWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-14-8-16(9-15(2)27(14)30)11-23(3,4)26-22(29)21(28)25-17-6-7-18(19(10-17)31-5)20-12-24-13-32-20/h6-10,12-13H,11H2,1-5H3,(H,25,28)(H,26,29).
What are the key properties of N'-[1-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide?
N'-[1-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide has a molecular weight of 438.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide is sourced from PubChem (CID 20766622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).