N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide

C17H15ClN3O4+ — CID 53289563

IUPACN-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2C(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C17H14ClN3O4/c1-10-13(18)4-3-5-14(10)19-16(22)15-17(23)25-20-21(15)11-6-8-12(24-2)9-7-11/h3-9H,1-2H3,(H-,19,20,22,23)/p+1
InChIKeyCKZNAFCJYXTCHZ-UHFFFAOYSA-O
MW360.78 g/mol
LogP2.47
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide

N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide (PubChem CID 53289563) has the molecular formula C17H15ClN3O4+ and a molecular weight of 360.78 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide
PubChem CID53289563
Molecular FormulaC17H15ClN3O4+
Molecular Weight360.78 g/mol
Exact Mass360.07
IUPAC NameN-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2C(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C17H14ClN3O4/c1-10-13(18)4-3-5-14(10)19-16(22)15-17(23)25-20-21(15)11-6-8-12(24-2)9-7-11/h3-9H,1-2H3,(H-,19,20,22,23)/p+1
InChIKeyCKZNAFCJYXTCHZ-UHFFFAOYSA-O
XLogP2.47
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-N-(3-chloro-2-methylphenyl)-2-N-(4-methoxyphenyl)pyridine-2,6-dicarboxamide
CID 109100872
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CID 795808
N-(3-chloro-2-methylphenyl)-7-methoxy-2-oxochromene-3-carboxamide
CID 5262140
N-(3-chloro-2-methylphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109268932
(4R)-N-(3-chloro-2-methylphenyl)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 35139481
N-(2,3-dichlorophenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide
CID 53290629
N-(3-chloro-2-methylphenyl)-4-propan-2-yloxybenzamide
CID 886785
N-(3-chloro-2-methylphenyl)-2-(4-methoxyphenyl)-2-methylpropanamide
CID 110438772
(2S)-N-(3-chloro-2-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 27971654
N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53292646
N-[2-[(3-chloro-2-methylphenyl)carbamoylamino]ethyl]-4-methoxybenzamide
CID 55816767
N'-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 7585293

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide (CID 53289563) is N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide is COc1ccc(-[n+]2[nH]oc(=O)c2C(=O)Nc2cccc(Cl)c2C)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide?
The InChIKey is CKZNAFCJYXTCHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14ClN3O4/c1-10-13(18)4-3-5-14(10)19-16(22)15-17(23)25-20-21(15)11-6-8-12(24-2)9-7-11/h3-9H,1-2H3,(H-,19,20,22,23)/p+1.
What are the key properties of N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide?
N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide has a molecular weight of 360.78 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide is sourced from PubChem (CID 53289563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).