2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole

C18H19N4O3S+ — CID 11928185

IUPAC2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole
SMILESC[C@H](c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)[NH+]1CCC[C@@H]1c1cccs1
InChIInChI=1S/C18H18N4O3S/c1-12(21-10-2-4-15(21)16-5-3-11-26-16)17-19-20-18(25-17)13-6-8-14(9-7-13)22(23)24/h3,5-9,11-12,15H,2,4,10H2,1H3/p+1/t12-,15-/m1/s1
InChIKeyJILRPVMLEPMRLZ-IUODEOHRSA-O
MW371.44 g/mol
LogP3.19
Rot. Bonds5

About 2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole

2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole (PubChem CID 11928185) has the molecular formula C18H19N4O3S+ and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole
PubChem CID11928185
Molecular FormulaC18H19N4O3S+
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Name2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole
SMILESC[C@H](c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)[NH+]1CCC[C@@H]1c1cccs1
InChIInChI=1S/C18H18N4O3S/c1-12(21-10-2-4-15(21)16-5-3-11-26-16)17-19-20-18(25-17)13-6-8-14(9-7-13)22(23)24/h3,5-9,11-12,15H,2,4,10H2,1H3/p+1/t12-,15-/m1/s1
InChIKeyJILRPVMLEPMRLZ-IUODEOHRSA-O
XLogP3.19
TPSA86.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 8539713
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-thiophen-2-ylpropanoate
CID 8601940
2-[(1S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 8856643
2-[(1S)-1-(1-adamantylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 8513538
2-[(1S)-1-(2-chlorophenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7698681
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 18776603
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-cyclopentylpropanoate
CID 46824302
2-[1-(2-methylphenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 60561674
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415011
(1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine
CID 124778840

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole (CID 11928185) is 2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole is C[C@H](c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)[NH+]1CCC[C@@H]1c1cccs1.
What is the InChIKey of 2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole?
The InChIKey is JILRPVMLEPMRLZ-IUODEOHRSA-O. The full InChI is InChI=1S/C18H18N4O3S/c1-12(21-10-2-4-15(21)16-5-3-11-26-16)17-19-20-18(25-17)13-6-8-14(9-7-13)22(23)24/h3,5-9,11-12,15H,2,4,10H2,1H3/p+1/t12-,15-/m1/s1.
What are the key properties of 2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole?
2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole has a molecular weight of 371.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 11928185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).