5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one

C13H12Cl2N4O2 — CID 107436114

IUPAC5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one
SMILESO=C1CNC(c2nc(Cc3c(Cl)cccc3Cl)no2)CN1
InChIInChI=1S/C13H12Cl2N4O2/c14-8-2-1-3-9(15)7(8)4-11-18-13(21-19-11)10-5-17-12(20)6-16-10/h1-3,10,16H,4-6H2,(H,17,20)
InChIKeyZALYRPGVRGWXTD-UHFFFAOYSA-N
MW327.17 g/mol
LogP1.73
Rot. Bonds3

About 5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one

5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one (PubChem CID 107436114) has the molecular formula C13H12Cl2N4O2 and a molecular weight of 327.17 g/mol. Its IUPAC name is 5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one.

Molecular Properties

Compound Name5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one
PubChem CID107436114
Molecular FormulaC13H12Cl2N4O2
Molecular Weight327.17 g/mol
Exact Mass326.03
IUPAC Name5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one
SMILESO=C1CNC(c2nc(Cc3c(Cl)cccc3Cl)no2)CN1
InChIInChI=1S/C13H12Cl2N4O2/c14-8-2-1-3-9(15)7(8)4-11-18-13(21-19-11)10-5-17-12(20)6-16-10/h1-3,10,16H,4-6H2,(H,17,20)
InChIKeyZALYRPGVRGWXTD-UHFFFAOYSA-N
XLogP1.73
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912230
5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]piperazin-2-one
CID 107436312
5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-2-one
CID 107435991
5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]piperazin-2-one
CID 107436173
5-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one
CID 107436401
5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperazin-2-one
CID 107436079
5-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one
CID 107436398
(4R)-4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one
CID 129471642
5-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one
CID 107435925
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900536
3-[(2-chloro-6-fluorophenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63024370
5-[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperazin-2-one
CID 107436231

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one?
The IUPAC name of 5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one (CID 107436114) is 5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one.
What is the SMILES notation for 5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one?
The canonical SMILES for 5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one is O=C1CNC(c2nc(Cc3c(Cl)cccc3Cl)no2)CN1.
What is the InChIKey of 5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one?
The InChIKey is ZALYRPGVRGWXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O2/c14-8-2-1-3-9(15)7(8)4-11-18-13(21-19-11)10-5-17-12(20)6-16-10/h1-3,10,16H,4-6H2,(H,17,20).
What are the key properties of 5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one?
5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one has a molecular weight of 327.17 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one is sourced from PubChem (CID 107436114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).