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

C12H18N4OS — CID 106527981

IUPAC4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile
SMILESCC(CCC#N)c1nc(C2CSCCN2C)no1
InChIInChI=1S/C12H18N4OS/c1-9(4-3-5-13)12-14-11(15-17-12)10-8-18-7-6-16(10)2/h9-10H,3-4,6-8H2,1-2H3
InChIKeyAIDDXFZSVJRYPU-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.20
Rot. Bonds4

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

4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile (PubChem CID 106527981) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile.

Molecular Properties

Compound Name4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile
PubChem CID106527981
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile
SMILESCC(CCC#N)c1nc(C2CSCCN2C)no1
InChIInChI=1S/C12H18N4OS/c1-9(4-3-5-13)12-14-11(15-17-12)10-8-18-7-6-16(10)2/h9-10H,3-4,6-8H2,1-2H3
InChIKeyAIDDXFZSVJRYPU-UHFFFAOYSA-N
XLogP2.20
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
ethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 103595000
4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 106446045
3-(4-methylthiomorpholin-3-yl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 106445899
5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole
CID 103594663
4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106527510
4-methyl-2-[[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine
CID 103594721
4,4-dimethyl-1-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 103594805
2-[[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 106446131
[4-methyl-1-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 103594984
2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527989

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The IUPAC name of 4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile (CID 106527981) is 4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile.
What is the SMILES notation for 4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The canonical SMILES for 4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile is CC(CCC#N)c1nc(C2CSCCN2C)no1.
What is the InChIKey of 4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The InChIKey is AIDDXFZSVJRYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-9(4-3-5-13)12-14-11(15-17-12)10-8-18-7-6-16(10)2/h9-10H,3-4,6-8H2,1-2H3.
What are the key properties of 4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile has a molecular weight of 266.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile is sourced from PubChem (CID 106527981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).