5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C16H21ClN4O2 — CID 120960391

IUPAC5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCc1cc(OC(C)c2nc(C3CNCCN3C)no2)ccc1Cl
InChIInChI=1S/C16H21ClN4O2/c1-10-8-12(4-5-13(10)17)22-11(2)16-19-15(20-23-16)14-9-18-6-7-21(14)3/h4-5,8,11,14,18H,6-7,9H2,1-3H3
InChIKeyFBODOOPKFLEDIB-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.75
Rot. Bonds4

About 5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120960391) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120960391
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCc1cc(OC(C)c2nc(C3CNCCN3C)no2)ccc1Cl
InChIInChI=1S/C16H21ClN4O2/c1-10-8-12(4-5-13(10)17)22-11(2)16-19-15(20-23-16)14-9-18-6-7-21(14)3/h4-5,8,11,14,18H,6-7,9H2,1-3H3
InChIKeyFBODOOPKFLEDIB-UHFFFAOYSA-N
XLogP2.75
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-methylpiperazin-2-yl)-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-oxadiazole
CID 120960367
5-[1-(3-tert-butylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120956420
1-[3-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone
CID 120957096
5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958508
3-(1-methylpiperazin-2-yl)-5-(1-methylsulfanylethyl)-1,2,4-oxadiazole
CID 120957974
5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958667
5-[1-(3-fluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961479
5-[(2,5-dichlorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960201
5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961254
5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956363
5-[1-(3,4-dichlorophenoxy)ethyl]-3-methyl-1,2,4-oxadiazole
CID 134040196
3-(1-methylpiperazin-2-yl)-5-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole
CID 120958589

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120960391) is 5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is Cc1cc(OC(C)c2nc(C3CNCCN3C)no2)ccc1Cl.
What is the InChIKey of 5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is FBODOOPKFLEDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-10-8-12(4-5-13(10)17)22-11(2)16-19-15(20-23-16)14-9-18-6-7-21(14)3/h4-5,8,11,14,18H,6-7,9H2,1-3H3.
What are the key properties of 5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 336.82 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120960391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).