[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate

C21H20N2O4S — CID 8600904

IUPAC[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate
SMILESCC(=O)CSc1ccccc1C(=O)O[C@H](C)c1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C21H20N2O4S/c1-13-8-10-16(11-9-13)20-23-22-19(27-20)15(3)26-21(25)17-6-4-5-7-18(17)28-12-14(2)24/h4-11,15H,12H2,1-3H3/t15-/m1/s1
InChIKeyODTREMIKQLWNMG-OAHLLOKOSA-N
MW396.47 g/mol
LogP4.64
Rot. Bonds7

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

[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate (PubChem CID 8600904) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate
PubChem CID8600904
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate
SMILESCC(=O)CSc1ccccc1C(=O)O[C@H](C)c1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C21H20N2O4S/c1-13-8-10-16(11-9-13)20-23-22-19(27-20)15(3)26-21(25)17-6-4-5-7-18(17)28-12-14(2)24/h4-11,15H,12H2,1-3H3/t15-/m1/s1
InChIKeyODTREMIKQLWNMG-OAHLLOKOSA-N
XLogP4.64
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate with MolForge

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Related Compounds

[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate
CID 9417290
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloropyridine-3-carboxylate
CID 46824119
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7604450
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-hydroxy-3-methoxybenzoate
CID 46824784
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-4-methylbenzoate
CID 8548817
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chlorobenzoate
CID 7603572
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chlorobenzoate
CID 18196843
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methylbenzoate
CID 9202539
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8955052
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chlorobenzoate
CID 9412590
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-1-carboxylate
CID 9290248
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl furan-3-carboxylate
CID 46648531

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate?
The IUPAC name of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate (CID 8600904) is [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate.
What is the SMILES notation for [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate?
The canonical SMILES for [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate is CC(=O)CSc1ccccc1C(=O)O[C@H](C)c1nnc(-c2ccc(C)cc2)o1.
What is the InChIKey of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate?
The InChIKey is ODTREMIKQLWNMG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13-8-10-16(11-9-13)20-23-22-19(27-20)15(3)26-21(25)17-6-4-5-7-18(17)28-12-14(2)24/h4-11,15H,12H2,1-3H3/t15-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate?
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate has a molecular weight of 396.47 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate is sourced from PubChem (CID 8600904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).