1-benzyl-4-(5-nitrothiophen-2-yl)piperazine

C15H17N3O2S — CID 4109638

IUPAC1-benzyl-4-(5-nitrothiophen-2-yl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C15H17N3O2S/c19-18(20)15-7-6-14(21-15)17-10-8-16(9-11-17)12-13-4-2-1-3-5-13/h1-7H,8-12H2
InChIKeyIAMUKIRZCDUAEK-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.98
Rot. Bonds4

About 1-benzyl-4-(5-nitrothiophen-2-yl)piperazine

1-benzyl-4-(5-nitrothiophen-2-yl)piperazine (PubChem CID 4109638) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-benzyl-4-(5-nitrothiophen-2-yl)piperazine.

Molecular Properties

Compound Name1-benzyl-4-(5-nitrothiophen-2-yl)piperazine
PubChem CID4109638
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1-benzyl-4-(5-nitrothiophen-2-yl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C15H17N3O2S/c19-18(20)15-7-6-14(21-15)17-10-8-16(9-11-17)12-13-4-2-1-3-5-13/h1-7H,8-12H2
InChIKeyIAMUKIRZCDUAEK-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': '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-benzyl-4-(5-nitrothiophen-2-yl)piperazine?
The IUPAC name of 1-benzyl-4-(5-nitrothiophen-2-yl)piperazine (CID 4109638) is 1-benzyl-4-(5-nitrothiophen-2-yl)piperazine.
What is the SMILES notation for 1-benzyl-4-(5-nitrothiophen-2-yl)piperazine?
The canonical SMILES for 1-benzyl-4-(5-nitrothiophen-2-yl)piperazine is O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)s1.
What is the InChIKey of 1-benzyl-4-(5-nitrothiophen-2-yl)piperazine?
The InChIKey is IAMUKIRZCDUAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c19-18(20)15-7-6-14(21-15)17-10-8-16(9-11-17)12-13-4-2-1-3-5-13/h1-7H,8-12H2.
What are the key properties of 1-benzyl-4-(5-nitrothiophen-2-yl)piperazine?
1-benzyl-4-(5-nitrothiophen-2-yl)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-benzyl-4-(5-nitrothiophen-2-yl)piperazine is sourced from PubChem (CID 4109638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).