2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole

C19H27ClN4O3S — CID 86936903

IUPAC2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCCCCCS(=O)(=O)N1CCN(C(C)c2nnc(-c3cccc(Cl)c3)o2)CC1
InChIInChI=1S/C19H27ClN4O3S/c1-3-4-5-13-28(25,26)24-11-9-23(10-12-24)15(2)18-21-22-19(27-18)16-7-6-8-17(20)14-16/h6-8,14-15H,3-5,9-13H2,1-2H3
InChIKeyVLCGGFNSUAIATC-UHFFFAOYSA-N
MW426.97 g/mol
LogP3.59
Rot. Bonds8

About 2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole

2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole (PubChem CID 86936903) has the molecular formula C19H27ClN4O3S and a molecular weight of 426.97 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
PubChem CID86936903
Molecular FormulaC19H27ClN4O3S
Molecular Weight426.97 g/mol
Exact Mass426.15
IUPAC Name2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCCCCCS(=O)(=O)N1CCN(C(C)c2nnc(-c3cccc(Cl)c3)o2)CC1
InChIInChI=1S/C19H27ClN4O3S/c1-3-4-5-13-28(25,26)24-11-9-23(10-12-24)15(2)18-21-22-19(27-18)16-7-6-8-17(20)14-16/h6-8,14-15H,3-5,9-13H2,1-2H3
InChIKeyVLCGGFNSUAIATC-UHFFFAOYSA-N
XLogP3.59
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-5-[(1S)-1-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 31308998
2-(3-chlorophenyl)-5-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 31308994
2-(3-chlorophenyl)-5-[(1R)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 8596494
2-(3-chlorophenyl)-5-[(1S)-1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 8620018
N-[1-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperidin-4-yl]benzenesulfonamide
CID 55498685
2-(3-chlorophenyl)-5-[1-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 51225270
2-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 31873148
(2R,6S)-4-[(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2,6-dimethylmorpholine
CID 29241115
4-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-methylmorpholine
CID 51294713
2-(3-chlorophenyl)-5-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3,4-oxadiazole
CID 46527762
2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 46595701
[4-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 55544052

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole (CID 86936903) is 2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole is CCCCCS(=O)(=O)N1CCN(C(C)c2nnc(-c3cccc(Cl)c3)o2)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole?
The InChIKey is VLCGGFNSUAIATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O3S/c1-3-4-5-13-28(25,26)24-11-9-23(10-12-24)15(2)18-21-22-19(27-18)16-7-6-8-17(20)14-16/h6-8,14-15H,3-5,9-13H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole?
2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole has a molecular weight of 426.97 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 86936903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).