3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole

C13H23N3O2S — CID 116703126

IUPAC3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
SMILESCCOC(c1noc(CC2CSCCN2)n1)C(C)C
InChIInChI=1S/C13H23N3O2S/c1-4-17-12(9(2)3)13-15-11(18-16-13)7-10-8-19-6-5-14-10/h9-10,12,14H,4-8H2,1-3H3
InChIKeyOGPBETFXECYELJ-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.05
Rot. Bonds6

About 3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole

3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 116703126) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID116703126
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
SMILESCCOC(c1noc(CC2CSCCN2)n1)C(C)C
InChIInChI=1S/C13H23N3O2S/c1-4-17-12(9(2)3)13-15-11(18-16-13)7-10-8-19-6-5-14-10/h9-10,12,14H,4-8H2,1-3H3
InChIKeyOGPBETFXECYELJ-UHFFFAOYSA-N
XLogP2.05
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-propan-2-yl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66443481
N,N-dimethyl-2-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 113291096
3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66445246
3-(1-methoxy-4-methylcyclohexyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 116742446
3-piperidin-1-yl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 116807073
3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 119947899
1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 116732879
N-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 116703049
3-(1-ethoxy-2-methylpropyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 116703281
4-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 116703171
1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 116703119
N-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 116703294

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole (CID 116703126) is 3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole is CCOC(c1noc(CC2CSCCN2)n1)C(C)C.
What is the InChIKey of 3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is OGPBETFXECYELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-17-12(9(2)3)13-15-11(18-16-13)7-10-8-19-6-5-14-10/h9-10,12,14H,4-8H2,1-3H3.
What are the key properties of 3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 285.41 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 116703126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).