[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate

C22H19N3O6S — CID 55385521

IUPAC[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCc1nnc(-c2c(-c3ccccc3)noc2C)o1
InChIInChI=1S/C22H19N3O6S/c1-3-32(27,28)17-12-8-7-11-16(17)22(26)29-13-18-23-24-21(30-18)19-14(2)31-25-20(19)15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3
InChIKeyNCTBBNUXXUJOIL-UHFFFAOYSA-N
MW453.48 g/mol
LogP3.85
Rot. Bonds7

About [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate

[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate (PubChem CID 55385521) has the molecular formula C22H19N3O6S and a molecular weight of 453.48 g/mol. Its IUPAC name is [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate
PubChem CID55385521
Molecular FormulaC22H19N3O6S
Molecular Weight453.48 g/mol
Exact Mass453.10
IUPAC Name[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCc1nnc(-c2c(-c3ccccc3)noc2C)o1
InChIInChI=1S/C22H19N3O6S/c1-3-32(27,28)17-12-8-7-11-16(17)22(26)29-13-18-23-24-21(30-18)19-14(2)31-25-20(19)15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3
InChIKeyNCTBBNUXXUJOIL-UHFFFAOYSA-N
XLogP3.85
TPSA125.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl acetate
CID 29170255
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-amino-3,5-dichlorobenzoate
CID 16569419
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate
CID 16558838
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55366183
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926276
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
CID 8857809
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27196272
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 29396460
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 5-(4-chlorophenyl)thiophene-2-carboxylate
CID 29471288
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926917
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 41077237
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 55568912

Frequently Asked Questions

What is the IUPAC name of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate?
The IUPAC name of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate (CID 55385521) is [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate.
What is the SMILES notation for [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate?
The canonical SMILES for [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)OCc1nnc(-c2c(-c3ccccc3)noc2C)o1.
What is the InChIKey of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate?
The InChIKey is NCTBBNUXXUJOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6S/c1-3-32(27,28)17-12-8-7-11-16(17)22(26)29-13-18-23-24-21(30-18)19-14(2)31-25-20(19)15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3.
What are the key properties of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate?
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate has a molecular weight of 453.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate is sourced from PubChem (CID 55385521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).