2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

C19H20N5O3+ — CID 8006137

IUPAC2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](Cc3nnc(-c4ccccc4)o3)CC2)cc1
InChIInChI=1S/C19H19N5O3/c25-24(26)17-8-6-16(7-9-17)23-12-10-22(11-13-23)14-18-20-21-19(27-18)15-4-2-1-3-5-15/h1-9H,10-14H2/p+1
InChIKeyRTLMVYJNWVBYOV-UHFFFAOYSA-O
MW366.40 g/mol
LogP1.55
Rot. Bonds5

About 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 8006137) has the molecular formula C19H20N5O3+ and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID8006137
Molecular FormulaC19H20N5O3+
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](Cc3nnc(-c4ccccc4)o3)CC2)cc1
InChIInChI=1S/C19H19N5O3/c25-24(26)17-8-6-16(7-9-17)23-12-10-22(11-13-23)14-18-20-21-19(27-18)15-4-2-1-3-5-15/h1-9H,10-14H2/p+1
InChIKeyRTLMVYJNWVBYOV-UHFFFAOYSA-O
XLogP1.55
TPSA89.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7744798
2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 13004923
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8743178
2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8582628
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 7060343
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone
CID 55601779
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7463592
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37082918
1-(4-nitrophenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 7060341
2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8590734
1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium
CID 7366059

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (CID 8006137) is 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(N2CC[NH+](Cc3nnc(-c4ccccc4)o3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is RTLMVYJNWVBYOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N5O3/c25-24(26)17-8-6-16(7-9-17)23-12-10-22(11-13-23)14-18-20-21-19(27-18)15-4-2-1-3-5-15/h1-9H,10-14H2/p+1.
What are the key properties of 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 366.40 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 8006137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).