ethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate

C14H23N3O3S — CID 103595000

IUPACethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate
SMILESCCCC(C(=O)OCC)c1nc(C2CSCCN2C)no1
InChIInChI=1S/C14H23N3O3S/c1-4-6-10(14(18)19-5-2)13-15-12(16-20-13)11-9-21-8-7-17(11)3/h10-11H,4-9H2,1-3H3
InChIKeyQHLIEHMBIRAILK-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.24
Rot. Bonds6

About ethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate

ethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate (PubChem CID 103595000) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate
PubChem CID103595000
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Nameethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate
SMILESCCCC(C(=O)OCC)c1nc(C2CSCCN2C)no1
InChIInChI=1S/C14H23N3O3S/c1-4-6-10(14(18)19-5-2)13-15-12(16-20-13)11-9-21-8-7-17(11)3/h10-11H,4-9H2,1-3H3
InChIKeyQHLIEHMBIRAILK-UHFFFAOYSA-N
XLogP2.24
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106527981
4-methyl-3-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 106446091
N-methyl-2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 106446088
4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 106446045
1-methoxy-3-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 106446024
5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole
CID 103594663
ethyl 2-(4-methylthiomorpholin-3-yl)-4-propylpyrimidine-5-carboxylate
CID 106445642
ethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79965528
3-(4-methylthiomorpholin-3-yl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 106445899
ethyl 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentanoate
CID 116704961
ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 80620640
4,4-dimethyl-1-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 103594805

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate?
The IUPAC name of ethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate (CID 103595000) is ethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate.
What is the SMILES notation for ethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate?
The canonical SMILES for ethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate is CCCC(C(=O)OCC)c1nc(C2CSCCN2C)no1.
What is the InChIKey of ethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate?
The InChIKey is QHLIEHMBIRAILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-4-6-10(14(18)19-5-2)13-15-12(16-20-13)11-9-21-8-7-17(11)3/h10-11H,4-9H2,1-3H3.
What are the key properties of ethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate?
ethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate has a molecular weight of 313.42 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate is sourced from PubChem (CID 103595000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).