1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine

C15H17N3O2S — CID 2838102

IUPAC1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(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
InChIKeyMHFUDBXSURVACJ-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.98
Rot. Bonds4

About 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine

1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine (PubChem CID 2838102) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
PubChem CID2838102
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(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
InChIKeyMHFUDBXSURVACJ-UHFFFAOYSA-N
XLogP2.98
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine?
The IUPAC name of 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine (CID 2838102) is 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine.
What is the SMILES notation for 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine?
The canonical SMILES for 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(Cc3cccs3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine?
The InChIKey is MHFUDBXSURVACJ-UHFFFAOYSA-N. 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.
What are the key properties of 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine?
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine has a molecular weight of 303.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine is sourced from PubChem (CID 2838102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).