5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid

C18H16ClN3O4 — CID 163398839

IUPAC5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESO=C(NCC1=NOC(Cc2ccccc2)(C(=O)O)C1)c1cccc(Cl)n1
InChIInChI=1S/C18H16ClN3O4/c19-15-8-4-7-14(21-15)16(23)20-11-13-10-18(17(24)25,26-22-13)9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,20,23)(H,24,25)
InChIKeyIVGPILKBDUBOIH-UHFFFAOYSA-N
MW373.80 g/mol
LogP2.31
Rot. Bonds6

About 5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid

5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 163398839) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is 5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid
PubChem CID163398839
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESO=C(NCC1=NOC(Cc2ccccc2)(C(=O)O)C1)c1cccc(Cl)n1
InChIInChI=1S/C18H16ClN3O4/c19-15-8-4-7-14(21-15)16(23)20-11-13-10-18(17(24)25,26-22-13)9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,20,23)(H,24,25)
InChIKeyIVGPILKBDUBOIH-UHFFFAOYSA-N
XLogP2.31
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid (CID 163398839) is 5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid is O=C(NCC1=NOC(Cc2ccccc2)(C(=O)O)C1)c1cccc(Cl)n1.
What is the InChIKey of 5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is IVGPILKBDUBOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c19-15-8-4-7-14(21-15)16(23)20-11-13-10-18(17(24)25,26-22-13)9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,20,23)(H,24,25).
What are the key properties of 5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid?
5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 373.80 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 163398839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).