(E)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine

C17H20BrN3S — CID 5347882

IUPAC(E)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
SMILESCc1ccc(CN2CCN(/N=C/c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C17H20BrN3S/c1-14-2-4-15(5-3-14)13-20-8-10-21(11-9-20)19-12-16-6-7-17(18)22-16/h2-7,12H,8-11,13H2,1H3/b19-12+
InChIKeyXOMLMJAWGVMUAW-XDHOZWIPSA-N
MW378.34 g/mol
LogP3.97
Rot. Bonds4

About (E)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine

(E)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine (PubChem CID 5347882) has the molecular formula C17H20BrN3S and a molecular weight of 378.34 g/mol. Its IUPAC name is (E)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
PubChem CID5347882
Molecular FormulaC17H20BrN3S
Molecular Weight378.34 g/mol
Exact Mass377.06
IUPAC Name(E)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
SMILESCc1ccc(CN2CCN(/N=C/c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C17H20BrN3S/c1-14-2-4-15(5-3-14)13-20-8-10-21(11-9-20)19-12-16-6-7-17(18)22-16/h2-7,12H,8-11,13H2,1H3/b19-12+
InChIKeyXOMLMJAWGVMUAW-XDHOZWIPSA-N
XLogP3.97
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 53.97
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)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine?
The IUPAC name of (E)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine (CID 5347882) is (E)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine.
What is the SMILES notation for (E)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine?
The canonical SMILES for (E)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine is Cc1ccc(CN2CCN(/N=C/c3ccc(Br)s3)CC2)cc1.
What is the InChIKey of (E)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine?
The InChIKey is XOMLMJAWGVMUAW-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H20BrN3S/c1-14-2-4-15(5-3-14)13-20-8-10-21(11-9-20)19-12-16-6-7-17(18)22-16/h2-7,12H,8-11,13H2,1H3/b19-12+.
What are the key properties of (E)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine?
(E)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine has a molecular weight of 378.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromothiophen-2-yl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine is sourced from PubChem (CID 5347882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).