2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide

C19H16Cl2N3O3+ — CID 53289980

IUPAC2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide
SMILESO=C(c1ccc(Cl)cc1Cl)N(Cc1c(=O)o[nH][n+]1-c1ccccc1)C1CC1
InChIInChI=1S/C19H15Cl2N3O3/c20-12-6-9-15(16(21)10-12)18(25)23(13-7-8-13)11-17-19(26)27-22-24(17)14-4-2-1-3-5-14/h1-6,9-10,13H,7-8,11H2/p+1
InChIKeyQOVRNTBBZFQXRG-UHFFFAOYSA-O
MW405.26 g/mol
LogP3.36
Rot. Bonds5

About 2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide

2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide (PubChem CID 53289980) has the molecular formula C19H16Cl2N3O3+ and a molecular weight of 405.26 g/mol. Its IUPAC name is 2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide
PubChem CID53289980
Molecular FormulaC19H16Cl2N3O3+
Molecular Weight405.26 g/mol
Exact Mass404.06
IUPAC Name2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide
SMILESO=C(c1ccc(Cl)cc1Cl)N(Cc1c(=O)o[nH][n+]1-c1ccccc1)C1CC1
InChIInChI=1S/C19H15Cl2N3O3/c20-12-6-9-15(16(21)10-12)18(25)23(13-7-8-13)11-17-19(26)27-22-24(17)14-4-2-1-3-5-14/h1-6,9-10,13H,7-8,11H2/p+1
InChIKeyQOVRNTBBZFQXRG-UHFFFAOYSA-O
XLogP3.36
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide (CID 53289980) is 2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide is O=C(c1ccc(Cl)cc1Cl)N(Cc1c(=O)o[nH][n+]1-c1ccccc1)C1CC1.
What is the InChIKey of 2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide?
The InChIKey is QOVRNTBBZFQXRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15Cl2N3O3/c20-12-6-9-15(16(21)10-12)18(25)23(13-7-8-13)11-17-19(26)27-22-24(17)14-4-2-1-3-5-14/h1-6,9-10,13H,7-8,11H2/p+1.
What are the key properties of 2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide?
2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide has a molecular weight of 405.26 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide is sourced from PubChem (CID 53289980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).