[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C21H21N3O4S — CID 9478397

IUPAC[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCC(C)c1ccc(-c2noc(COC(=O)c3ccccc3SCC(N)=O)n2)cc1
InChIInChI=1S/C21H21N3O4S/c1-13(2)14-7-9-15(10-8-14)20-23-19(28-24-20)11-27-21(26)16-5-3-4-6-17(16)29-12-18(22)25/h3-10,13H,11-12H2,1-2H3,(H2,22,25)
InChIKeyIOXGIBAOILNIPB-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.79
Rot. Bonds8

About [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 9478397) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID9478397
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCC(C)c1ccc(-c2noc(COC(=O)c3ccccc3SCC(N)=O)n2)cc1
InChIInChI=1S/C21H21N3O4S/c1-13(2)14-7-9-15(10-8-14)20-23-19(28-24-20)11-27-21(26)16-5-3-4-6-17(16)29-12-18(22)25/h3-10,13H,11-12H2,1-2H3,(H2,22,25)
InChIKeyIOXGIBAOILNIPB-UHFFFAOYSA-N
XLogP3.79
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate with MolForge

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478384
1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
CID 56504594
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478389
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate
CID 8522473
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8566416
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405536
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethylthiadiazole-5-carboxylate
CID 55394317
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indazole-6-carboxylate
CID 33060656
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 30179542

Frequently Asked Questions

What is the IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 9478397) is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate is CC(C)c1ccc(-c2noc(COC(=O)c3ccccc3SCC(N)=O)n2)cc1.
What is the InChIKey of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is IOXGIBAOILNIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13(2)14-7-9-15(10-8-14)20-23-19(28-24-20)11-27-21(26)16-5-3-4-6-17(16)29-12-18(22)25/h3-10,13H,11-12H2,1-2H3,(H2,22,25).
What are the key properties of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 411.48 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 9478397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).