1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate

C19H18N2O5S — CID 18199257

IUPAC1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate
SMILESCc1cccc(-c2nnc(C(C)OC(=O)c3ccc(S(C)(=O)=O)cc3)o2)c1
InChIInChI=1S/C19H18N2O5S/c1-12-5-4-6-15(11-12)18-21-20-17(26-18)13(2)25-19(22)14-7-9-16(10-8-14)27(3,23)24/h4-11,13H,1-3H3
InChIKeyCPJHPKOGOHLEKG-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.37
Rot. Bonds5

About 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate

1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate (PubChem CID 18199257) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate
PubChem CID18199257
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate
SMILESCc1cccc(-c2nnc(C(C)OC(=O)c3ccc(S(C)(=O)=O)cc3)o2)c1
InChIInChI=1S/C19H18N2O5S/c1-12-5-4-6-15(11-12)18-21-20-17(26-18)13(2)25-19(22)14-7-9-16(10-8-14)27(3,23)24/h4-11,13H,1-3H3
InChIKeyCPJHPKOGOHLEKG-UHFFFAOYSA-N
XLogP3.37
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate
CID 51934617
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate
CID 18169520
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 18092376
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 42894244
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate
CID 51928841
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
CID 9413145
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-(methoxymethyl)benzoate
CID 7627264
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-2-carboxylate
CID 9416628
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-benzamidoacetate
CID 18209821
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 18207243

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate?
The IUPAC name of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate (CID 18199257) is 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate.
What is the SMILES notation for 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate?
The canonical SMILES for 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate is Cc1cccc(-c2nnc(C(C)OC(=O)c3ccc(S(C)(=O)=O)cc3)o2)c1.
What is the InChIKey of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate?
The InChIKey is CPJHPKOGOHLEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-12-5-4-6-15(11-12)18-21-20-17(26-18)13(2)25-19(22)14-7-9-16(10-8-14)27(3,23)24/h4-11,13H,1-3H3.
What are the key properties of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate?
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate has a molecular weight of 386.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate is sourced from PubChem (CID 18199257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).