2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole

C10H16ClN3OS — CID 106957832

IUPAC2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
SMILESCC1CN(c2nnc(CCCl)o2)CC(C)S1
InChIInChI=1S/C10H16ClN3OS/c1-7-5-14(6-8(2)16-7)10-13-12-9(15-10)3-4-11/h7-8H,3-6H2,1-2H3
InChIKeyZOLOENFNPNVQEZ-UHFFFAOYSA-N
MW261.78 g/mol
LogP2.18
Rot. Bonds3

About 2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole

2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole (PubChem CID 106957832) has the molecular formula C10H16ClN3OS and a molecular weight of 261.78 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
PubChem CID106957832
Molecular FormulaC10H16ClN3OS
Molecular Weight261.78 g/mol
Exact Mass261.07
IUPAC Name2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
SMILESCC1CN(c2nnc(CCCl)o2)CC(C)S1
InChIInChI=1S/C10H16ClN3OS/c1-7-5-14(6-8(2)16-7)10-13-12-9(15-10)3-4-11/h7-8H,3-6H2,1-2H3
InChIKeyZOLOENFNPNVQEZ-UHFFFAOYSA-N
XLogP2.18
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.78
LogP ≤ 52.18
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

2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole
CID 106956316
2-(2-chloroethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957615
2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 164645456
2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole
CID 106958049
2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole
CID 106958438
2-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 106968263
2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 106957559
2-(2-chloroethyl)-5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106958626
1-[1-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]ethanol
CID 106959217
2-(2-chloroethyl)-5-(2-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106956310
[1-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]methanol
CID 106956508
2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957628

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole (CID 106957832) is 2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole is CC1CN(c2nnc(CCCl)o2)CC(C)S1.
What is the InChIKey of 2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The InChIKey is ZOLOENFNPNVQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3OS/c1-7-5-14(6-8(2)16-7)10-13-12-9(15-10)3-4-11/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole has a molecular weight of 261.78 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106957832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).