(E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine

C16H18BrN3S — CID 6886351

IUPAC(E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine
SMILESBrc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C16H18BrN3S/c17-16-7-6-15(21-16)12-18-20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2/b18-12+
InChIKeyXPJACMKDJCDBAU-LDADJPATSA-N
MW364.31 g/mol
LogP3.66
Rot. Bonds4

About (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine

(E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine (PubChem CID 6886351) has the molecular formula C16H18BrN3S and a molecular weight of 364.31 g/mol. Its IUPAC name is (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine.

Molecular Properties

Compound Name(E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine
PubChem CID6886351
Molecular FormulaC16H18BrN3S
Molecular Weight364.31 g/mol
Exact Mass363.04
IUPAC Name(E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine
SMILESBrc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C16H18BrN3S/c17-16-7-6-15(21-16)12-18-20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2/b18-12+
InChIKeyXPJACMKDJCDBAU-LDADJPATSA-N
XLogP3.66
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine?
The IUPAC name of (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine (CID 6886351) is (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine.
What is the SMILES notation for (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine?
The canonical SMILES for (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine is Brc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)s1.
What is the InChIKey of (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine?
The InChIKey is XPJACMKDJCDBAU-LDADJPATSA-N. The full InChI is InChI=1S/C16H18BrN3S/c17-16-7-6-15(21-16)12-18-20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2/b18-12+.
What are the key properties of (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine?
(E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine has a molecular weight of 364.31 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine is sourced from PubChem (CID 6886351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).