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

C16H17BrClN3S — CID 6886569

IUPAC(E)-1-(5-bromothiophen-2-yl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
SMILESClc1ccccc1CN1CCN(/N=C/c2ccc(Br)s2)CC1
InChIInChI=1S/C16H17BrClN3S/c17-16-6-5-14(22-16)11-19-21-9-7-20(8-10-21)12-13-3-1-2-4-15(13)18/h1-6,11H,7-10,12H2/b19-11+
InChIKeyJCUMWNRTXGLVBA-YBFXNURJSA-N
MW398.76 g/mol
LogP4.32
Rot. Bonds4

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

(E)-1-(5-bromothiophen-2-yl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine (PubChem CID 6886569) has the molecular formula C16H17BrClN3S and a molecular weight of 398.76 g/mol. Its IUPAC name is (E)-1-(5-bromothiophen-2-yl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(5-bromothiophen-2-yl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
PubChem CID6886569
Molecular FormulaC16H17BrClN3S
Molecular Weight398.76 g/mol
Exact Mass397.00
IUPAC Name(E)-1-(5-bromothiophen-2-yl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
SMILESClc1ccccc1CN1CCN(/N=C/c2ccc(Br)s2)CC1
InChIInChI=1S/C16H17BrClN3S/c17-16-6-5-14(22-16)11-19-21-9-7-20(8-10-21)12-13-3-1-2-4-15(13)18/h1-6,11H,7-10,12H2/b19-11+
InChIKeyJCUMWNRTXGLVBA-YBFXNURJSA-N
XLogP4.32
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.76
LogP ≤ 54.32
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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Related Compounds

4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 2141908
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-4-ylmethanimine chloride
CID 53347686
(E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride
CID 45045654
(E)-1-(4-tert-butylphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 5342732
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methoxyphenyl)methanimine
CID 5405984
1-(3-bromo-4-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 1125280
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
CID 7387962
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
CID 1110806
(E,Z)-2-chloro-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 6861821
(E,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-imine
CID 6861828
(Z,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-imine
CID 5450185
(Z,Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-imine
CID 5450186

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromothiophen-2-yl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine?
The IUPAC name of (E)-1-(5-bromothiophen-2-yl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine (CID 6886569) is (E)-1-(5-bromothiophen-2-yl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine.
What is the SMILES notation for (E)-1-(5-bromothiophen-2-yl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine?
The canonical SMILES for (E)-1-(5-bromothiophen-2-yl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine is Clc1ccccc1CN1CCN(/N=C/c2ccc(Br)s2)CC1.
What is the InChIKey of (E)-1-(5-bromothiophen-2-yl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine?
The InChIKey is JCUMWNRTXGLVBA-YBFXNURJSA-N. The full InChI is InChI=1S/C16H17BrClN3S/c17-16-6-5-14(22-16)11-19-21-9-7-20(8-10-21)12-13-3-1-2-4-15(13)18/h1-6,11H,7-10,12H2/b19-11+.
What are the key properties of (E)-1-(5-bromothiophen-2-yl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine?
(E)-1-(5-bromothiophen-2-yl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine has a molecular weight of 398.76 g/mol, XLogP of 4.32, 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-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine is sourced from PubChem (CID 6886569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).