[2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

C17H21N3O4S — CID 8836315

IUPAC[2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cccnc1SCc1cc(C)on1
InChIInChI=1S/C17H21N3O4S/c1-3-4-7-18-15(21)10-23-17(22)14-6-5-8-19-16(14)25-11-13-9-12(2)24-20-13/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,18,21)
InChIKeyXLWVVPSVNDNPJL-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.74
Rot. Bonds9

About [2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

[2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 8836315) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID8836315
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name[2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cccnc1SCc1cc(C)on1
InChIInChI=1S/C17H21N3O4S/c1-3-4-7-18-15(21)10-23-17(22)14-6-5-8-19-16(14)25-11-13-9-12(2)24-20-13/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,18,21)
InChIKeyXLWVVPSVNDNPJL-UHFFFAOYSA-N
XLogP2.74
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836197
phenacyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836264
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 27748698
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836462
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55391888
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8945812
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55476183
(3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836176
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836516
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 46608419
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836259
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8510802

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (CID 8836315) is [2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is CCCCNC(=O)COC(=O)c1cccnc1SCc1cc(C)on1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is XLWVVPSVNDNPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-3-4-7-18-15(21)10-23-17(22)14-6-5-8-19-16(14)25-11-13-9-12(2)24-20-13/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,18,21).
What are the key properties of [2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
[2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 8836315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).