5-(4-methylphenyl)-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]-1,2-oxazole-3-carboxamide iodide

C19H20IN3O2 — CID 163408659

IUPAC5-(4-methylphenyl)-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]-1,2-oxazole-3-carboxamide iodide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3cc[n+](C)cc3)no2)cc1.[I-]
InChIInChI=1S/C19H19N3O2.HI/c1-13-4-6-16(7-5-13)18-12-17(21-24-18)19(23)20-14(2)15-8-10-22(3)11-9-15;/h4-12,14H,1-3H3;1H
InChIKeyDZXJEOFQFAIINQ-UHFFFAOYSA-N
MW449.29 g/mol
LogP-0.03
Rot. Bonds4

About 5-(4-methylphenyl)-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]-1,2-oxazole-3-carboxamide iodide

5-(4-methylphenyl)-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]-1,2-oxazole-3-carboxamide iodide (PubChem CID 163408659) has the molecular formula C19H20IN3O2 and a molecular weight of 449.29 g/mol. Its IUPAC name is 5-(4-methylphenyl)-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]-1,2-oxazole-3-carboxamide iodide.

Molecular Properties

Compound Name5-(4-methylphenyl)-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]-1,2-oxazole-3-carboxamide iodide
PubChem CID163408659
Molecular FormulaC19H20IN3O2
Molecular Weight449.29 g/mol
Exact Mass449.06
IUPAC Name5-(4-methylphenyl)-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]-1,2-oxazole-3-carboxamide iodide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3cc[n+](C)cc3)no2)cc1.[I-]
InChIInChI=1S/C19H19N3O2.HI/c1-13-4-6-16(7-5-13)18-12-17(21-24-18)19(23)20-14(2)15-8-10-22(3)11-9-15;/h4-12,14H,1-3H3;1H
InChIKeyDZXJEOFQFAIINQ-UHFFFAOYSA-N
XLogP-0.03
TPSA59.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 31883285
5-(4-methylphenyl)-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-1,2-oxazole-3-carboxamide
CID 118984655
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5-(3-methylphenyl)-1,2-oxazole-3-carboxamide
CID 46087211
N-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 93140653
5-(4-methylphenyl)-N-[(2R)-2-phenylbutyl]-1,2-oxazole-3-carboxamide
CID 95738529
N-[(2S)-butan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 41098446
N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 60568808
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 45132897
N-[2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 42822361
N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 110281714
4-chloro-N-[1-(4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 47161139
4-amino-N-[1-(4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 55041957

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]-1,2-oxazole-3-carboxamide iodide?
The IUPAC name of 5-(4-methylphenyl)-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]-1,2-oxazole-3-carboxamide iodide (CID 163408659) is 5-(4-methylphenyl)-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]-1,2-oxazole-3-carboxamide iodide.
What is the SMILES notation for 5-(4-methylphenyl)-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]-1,2-oxazole-3-carboxamide iodide?
The canonical SMILES for 5-(4-methylphenyl)-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]-1,2-oxazole-3-carboxamide iodide is Cc1ccc(-c2cc(C(=O)NC(C)c3cc[n+](C)cc3)no2)cc1.[I-].
What is the InChIKey of 5-(4-methylphenyl)-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]-1,2-oxazole-3-carboxamide iodide?
The InChIKey is DZXJEOFQFAIINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2.HI/c1-13-4-6-16(7-5-13)18-12-17(21-24-18)19(23)20-14(2)15-8-10-22(3)11-9-15;/h4-12,14H,1-3H3;1H.
What are the key properties of 5-(4-methylphenyl)-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]-1,2-oxazole-3-carboxamide iodide?
5-(4-methylphenyl)-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]-1,2-oxazole-3-carboxamide iodide has a molecular weight of 449.29 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]-1,2-oxazole-3-carboxamide iodide is sourced from PubChem (CID 163408659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).