2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

C19H18N4O6S2 — CID 16625011

IUPAC2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(/C=C/Sc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)o1
InChIInChI=1S/C19H18N4O6S2/c24-23(25)17-8-7-15(28-17)9-12-30-19-21-20-18(29-19)14-5-4-6-16(13-14)31(26,27)22-10-2-1-3-11-22/h4-9,12-13H,1-3,10-11H2/b12-9+
InChIKeyGPXGHBCBTCUAOY-FMIVXFBMSA-N
MW462.51 g/mol
LogP4.18
Rot. Bonds7

About 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (PubChem CID 16625011) has the molecular formula C19H18N4O6S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
PubChem CID16625011
Molecular FormulaC19H18N4O6S2
Molecular Weight462.51 g/mol
Exact Mass462.07
IUPAC Name2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(/C=C/Sc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)o1
InChIInChI=1S/C19H18N4O6S2/c24-23(25)17-8-7-15(28-17)9-12-30-19-21-20-18(29-19)14-5-4-6-16(13-14)31(26,27)22-10-2-1-3-11-22/h4-9,12-13H,1-3,10-11H2/b12-9+
InChIKeyGPXGHBCBTCUAOY-FMIVXFBMSA-N
XLogP4.18
TPSA132.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (CID 16625011) is 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(/C=C/Sc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)o1.
What is the InChIKey of 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The InChIKey is GPXGHBCBTCUAOY-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H18N4O6S2/c24-23(25)17-8-7-15(28-17)9-12-30-19-21-20-18(29-19)14-5-4-6-16(13-14)31(26,27)22-10-2-1-3-11-22/h4-9,12-13H,1-3,10-11H2/b12-9+.
What are the key properties of 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole has a molecular weight of 462.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 16625011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).