1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium

C15H18N3O2S+ — CID 7060343

IUPAC1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](Cc3cccs3)CC2)cc1
InChIInChI=1S/C15H17N3O2S/c19-18(20)14-5-3-13(4-6-14)17-9-7-16(8-10-17)12-15-2-1-11-21-15/h1-6,11H,7-10,12H2/p+1
InChIKeyMHFUDBXSURVACJ-UHFFFAOYSA-O
MW304.39 g/mol
LogP1.56
Rot. Bonds4

About 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium

1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium (PubChem CID 7060343) has the molecular formula C15H18N3O2S+ and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
PubChem CID7060343
Molecular FormulaC15H18N3O2S+
Molecular Weight304.39 g/mol
Exact Mass304.11
IUPAC Name1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](Cc3cccs3)CC2)cc1
InChIInChI=1S/C15H17N3O2S/c19-18(20)14-5-3-13(4-6-14)17-9-7-16(8-10-17)12-15-2-1-11-21-15/h1-6,11H,7-10,12H2/p+1
InChIKeyMHFUDBXSURVACJ-UHFFFAOYSA-O
XLogP1.56
TPSA50.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium 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-(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-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8006137
1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7744798
1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium
CID 20723203
2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 9347538
9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole
CID 7060320
1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium
CID 7366059
1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 8590676
N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine
CID 8591008

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium?
The IUPAC name of 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium (CID 7060343) is 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium.
What is the SMILES notation for 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium?
The canonical SMILES for 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium is O=[N+]([O-])c1ccc(N2CC[NH+](Cc3cccs3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium?
The InChIKey is MHFUDBXSURVACJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N3O2S/c19-18(20)14-5-3-13(4-6-14)17-9-7-16(8-10-17)12-15-2-1-11-21-15/h1-6,11H,7-10,12H2/p+1.
What are the key properties of 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium?
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium has a molecular weight of 304.39 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium is sourced from PubChem (CID 7060343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).