1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine

C16H16N4O4S2 — CID 11338346

IUPAC1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine
SMILESO=[N+]([O-])c1ccc(/C=C/N2CCN(/C=C/c3ccc([N+](=O)[O-])s3)CC2)s1
InChIInChI=1S/C16H16N4O4S2/c21-19(22)15-3-1-13(25-15)5-7-17-9-11-18(12-10-17)8-6-14-2-4-16(26-14)20(23)24/h1-8H,9-12H2/b7-5+,8-6+
InChIKeyIWYGLFRAZYSTNR-KQQUZDAGSA-N
MW392.46 g/mol
LogP3.89
Rot. Bonds6

About 1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine

1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine (PubChem CID 11338346) has the molecular formula C16H16N4O4S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine.

Molecular Properties

Compound Name1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine
PubChem CID11338346
Molecular FormulaC16H16N4O4S2
Molecular Weight392.46 g/mol
Exact Mass392.06
IUPAC Name1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine
SMILESO=[N+]([O-])c1ccc(/C=C/N2CCN(/C=C/c3ccc([N+](=O)[O-])s3)CC2)s1
InChIInChI=1S/C16H16N4O4S2/c21-19(22)15-3-1-13(25-15)5-7-17-9-11-18(12-10-17)8-6-14-2-4-16(26-14)20(23)24/h1-8H,9-12H2/b7-5+,8-6+
InChIKeyIWYGLFRAZYSTNR-KQQUZDAGSA-N
XLogP3.89
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.89
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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Related Compounds

1-[(5-Nitro-2-thienyl)methyl]pyrrolidine
CID 2845949
1-Methyl-4-[(5-nitro-2-thienyl)methyl]piperazine
CID 677232
N,1-dimethyl-N-[(5-nitro-2-thienyl)methyl]-4-piperidinamine
CID 6456124
1-[(E)-2-(5-nitrothiophen-2-yl)-1-thiophen-2-ylethenyl]piperidine
CID 637276
1-[(Z)-2-(5-nitro-2-thienyl)-1-(2-thienyl)vinyl]piperidine
CID 643742
2-nitro-5-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]thiophene
CID 9993904
(E)-1-[5-[(E)-1-(diethylamino)-2-(5-nitrothiophen-2-yl)ethenyl]thiophen-2-yl]-N,N-diethyl-2-(5-nitrothiophen-2-yl)ethenamine
CID 11114190
1-[(5-Nitrothiophen-2-yl)methyl]piperazine
CID 82618379
4-[(5-Nitro-2-thienyl)methyl]thiomorpholine
CID 6456125
1-Methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium
CID 6920321
1-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]pyrrolidine
CID 11218364
1-(5-Nitrothiophen-2-yl)-4-(thiophen-2-ylmethyl)piperazine
CID 47394526

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine?
The IUPAC name of 1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine (CID 11338346) is 1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine.
What is the SMILES notation for 1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine?
The canonical SMILES for 1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine is O=[N+]([O-])c1ccc(/C=C/N2CCN(/C=C/c3ccc([N+](=O)[O-])s3)CC2)s1.
What is the InChIKey of 1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine?
The InChIKey is IWYGLFRAZYSTNR-KQQUZDAGSA-N. The full InChI is InChI=1S/C16H16N4O4S2/c21-19(22)15-3-1-13(25-15)5-7-17-9-11-18(12-10-17)8-6-14-2-4-16(26-14)20(23)24/h1-8H,9-12H2/b7-5+,8-6+.
What are the key properties of 1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine?
1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine has a molecular weight of 392.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine is sourced from PubChem (CID 11338346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).