2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole

C20H20FN5O5S — CID 27178275

IUPAC2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2nnc(-c3ccc(F)cc3)o2)CC1
InChIInChI=1S/C20H20FN5O5S/c1-14-2-7-17(26(27)28)12-18(14)32(29,30)25-10-8-24(9-11-25)13-19-22-23-20(31-19)15-3-5-16(21)6-4-15/h2-7,12H,8-11,13H2,1H3
InChIKeyXIRMVVHLTVMVPY-UHFFFAOYSA-N
MW461.48 g/mol
LogP2.60
Rot. Bonds6

About 2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole

2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 27178275) has the molecular formula C20H20FN5O5S and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID27178275
Molecular FormulaC20H20FN5O5S
Molecular Weight461.48 g/mol
Exact Mass461.12
IUPAC Name2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2nnc(-c3ccc(F)cc3)o2)CC1
InChIInChI=1S/C20H20FN5O5S/c1-14-2-7-17(26(27)28)12-18(14)32(29,30)25-10-8-24(9-11-25)13-19-22-23-20(31-19)15-3-5-16(21)6-4-15/h2-7,12H,8-11,13H2,1H3
InChIKeyXIRMVVHLTVMVPY-UHFFFAOYSA-N
XLogP2.60
TPSA122.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole (CID 27178275) is 2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2nnc(-c3ccc(F)cc3)o2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is XIRMVVHLTVMVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O5S/c1-14-2-7-17(26(27)28)12-18(14)32(29,30)25-10-8-24(9-11-25)13-19-22-23-20(31-19)15-3-5-16(21)6-4-15/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole?
2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 461.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 27178275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).