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

C16H18FN3O3S — CID 46601765

IUPACethyl 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1Cc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C16H18FN3O3S/c1-2-22-16(21)13-10-24-8-7-20(13)9-14-18-15(19-23-14)11-3-5-12(17)6-4-11/h3-6,13H,2,7-10H2,1H3
InChIKeyZRTFNJSDKRGTFU-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.36
Rot. Bonds5

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

ethyl 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholine-3-carboxylate (PubChem CID 46601765) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholine-3-carboxylate
PubChem CID46601765
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Nameethyl 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1Cc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C16H18FN3O3S/c1-2-22-16(21)13-10-24-8-7-20(13)9-14-18-15(19-23-14)11-3-5-12(17)6-4-11/h3-6,13H,2,7-10H2,1H3
InChIKeyZRTFNJSDKRGTFU-UHFFFAOYSA-N
XLogP2.36
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholine-3-carboxylate (CID 46601765) is ethyl 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1Cc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of ethyl 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholine-3-carboxylate?
The InChIKey is ZRTFNJSDKRGTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-2-22-16(21)13-10-24-8-7-20(13)9-14-18-15(19-23-14)11-3-5-12(17)6-4-11/h3-6,13H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholine-3-carboxylate?
ethyl 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholine-3-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 46601765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).