methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate

C20H21N3O4 — CID 163397990

IUPACmethyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2ncccc2C)=NO1
InChIInChI=1S/C20H21N3O4/c1-14-7-6-10-21-17(14)18(24)22-13-16-12-20(27-23-16,19(25)26-2)11-15-8-4-3-5-9-15/h3-10H,11-13H2,1-2H3,(H,22,24)
InChIKeyLISZUGKOZFGIHP-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.05
Rot. Bonds6

About methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate

methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate (PubChem CID 163397990) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
PubChem CID163397990
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namemethyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2ncccc2C)=NO1
InChIInChI=1S/C20H21N3O4/c1-14-7-6-10-21-17(14)18(24)22-13-16-12-20(27-23-16,19(25)26-2)11-15-8-4-3-5-9-15/h3-10H,11-13H2,1-2H3,(H,22,24)
InChIKeyLISZUGKOZFGIHP-UHFFFAOYSA-N
XLogP2.05
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate (CID 163397990) is methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2ncccc2C)=NO1.
What is the InChIKey of methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate?
The InChIKey is LISZUGKOZFGIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-14-7-6-10-21-17(14)18(24)22-13-16-12-20(27-23-16,19(25)26-2)11-15-8-4-3-5-9-15/h3-10H,11-13H2,1-2H3,(H,22,24).
What are the key properties of methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate?
methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163397990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).