5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole

C14H16ClN3OS — CID 103594663

IUPAC5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole
SMILESCN1CCSCC1c1noc(C(Cl)c2ccccc2)n1
InChIInChI=1S/C14H16ClN3OS/c1-18-7-8-20-9-11(18)13-16-14(19-17-13)12(15)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeyOSUAXVPXOQTLAO-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.12
Rot. Bonds3

About 5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole

5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole (PubChem CID 103594663) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole
PubChem CID103594663
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole
SMILESCN1CCSCC1c1noc(C(Cl)c2ccccc2)n1
InChIInChI=1S/C14H16ClN3OS/c1-18-7-8-20-9-11(18)13-16-14(19-17-13)12(15)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeyOSUAXVPXOQTLAO-UHFFFAOYSA-N
XLogP3.12
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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
2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103594958
2-[[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 106446131
N-[2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 103594674
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]pentanenitrile
CID 106527981
3-(4-methylthiomorpholin-3-yl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 106445899
5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole
CID 65389372
ethyl 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 103595000
5-fluoro-2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136790083
4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 136693108
4-chloro-3-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 106503486

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole (CID 103594663) is 5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole is CN1CCSCC1c1noc(C(Cl)c2ccccc2)n1.
What is the InChIKey of 5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole?
The InChIKey is OSUAXVPXOQTLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-18-7-8-20-9-11(18)13-16-14(19-17-13)12(15)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3.
What are the key properties of 5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole?
5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole has a molecular weight of 309.82 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 103594663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).