ethyl 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thiomorpholine-3-carboxylate

C17H21N3O3S — CID 46405880

IUPACethyl 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1Cc1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C17H21N3O3S/c1-3-22-17(21)14-11-24-9-8-20(14)10-15-18-19-16(23-15)13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3
InChIKeyZJTUXPGSWRFDMV-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.53
Rot. Bonds5

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

ethyl 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thiomorpholine-3-carboxylate (PubChem CID 46405880) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thiomorpholine-3-carboxylate
PubChem CID46405880
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1Cc1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C17H21N3O3S/c1-3-22-17(21)14-11-24-9-8-20(14)10-15-18-19-16(23-15)13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3
InChIKeyZJTUXPGSWRFDMV-UHFFFAOYSA-N
XLogP2.53
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thiomorpholine-3-carboxylate (CID 46405880) is ethyl 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1Cc1nnc(-c2ccc(C)cc2)o1.
What is the InChIKey of ethyl 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thiomorpholine-3-carboxylate?
The InChIKey is ZJTUXPGSWRFDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-22-17(21)14-11-24-9-8-20(14)10-15-18-19-16(23-15)13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thiomorpholine-3-carboxylate?
ethyl 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thiomorpholine-3-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 46405880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).