1-benzyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine

C16H19N3O2S — CID 763292

IUPAC1-benzyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C16H19N3O2S/c20-19(21)16-7-6-15(22-16)13-18-10-8-17(9-11-18)12-14-4-2-1-3-5-14/h1-7H,8-13H2
InChIKeyGVRDXGPVYIZUBU-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.97
Rot. Bonds5

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

1-benzyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine (PubChem CID 763292) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-benzyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine
PubChem CID763292
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-benzyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C16H19N3O2S/c20-19(21)16-7-6-15(22-16)13-18-10-8-17(9-11-18)12-14-4-2-1-3-5-14/h1-7H,8-13H2
InChIKeyGVRDXGPVYIZUBU-UHFFFAOYSA-N
XLogP2.97
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.97
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)methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine (CID 763292) is 1-benzyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine is O=[N+]([O-])c1ccc(CN2CCN(Cc3ccccc3)CC2)s1.
What is the InChIKey of 1-benzyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine?
The InChIKey is GVRDXGPVYIZUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-19(21)16-7-6-15(22-16)13-18-10-8-17(9-11-18)12-14-4-2-1-3-5-14/h1-7H,8-13H2.
What are the key properties of 1-benzyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine?
1-benzyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine has a molecular weight of 317.41 g/mol, XLogP of 2.97, 5 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)methyl]piperazine is sourced from PubChem (CID 763292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).