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

C16H18BrN3OS — CID 5347957

IUPAC(E)-1-(5-bromothiophen-2-yl)-N-[4-(2-methoxyphenyl)piperazin-1-yl]methanimine
SMILESCOc1ccccc1N1CCN(/N=C/c2ccc(Br)s2)CC1
InChIInChI=1S/C16H18BrN3OS/c1-21-15-5-3-2-4-14(15)19-8-10-20(11-9-19)18-12-13-6-7-16(17)22-13/h2-7,12H,8-11H2,1H3/b18-12+
InChIKeyUJVKQXVGQHDQSY-LDADJPATSA-N
MW380.31 g/mol
LogP3.68
Rot. Bonds4

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

(E)-1-(5-bromothiophen-2-yl)-N-[4-(2-methoxyphenyl)piperazin-1-yl]methanimine (PubChem CID 5347957) has the molecular formula C16H18BrN3OS and a molecular weight of 380.31 g/mol. Its IUPAC name is (E)-1-(5-bromothiophen-2-yl)-N-[4-(2-methoxyphenyl)piperazin-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(5-bromothiophen-2-yl)-N-[4-(2-methoxyphenyl)piperazin-1-yl]methanimine
PubChem CID5347957
Molecular FormulaC16H18BrN3OS
Molecular Weight380.31 g/mol
Exact Mass379.04
IUPAC Name(E)-1-(5-bromothiophen-2-yl)-N-[4-(2-methoxyphenyl)piperazin-1-yl]methanimine
SMILESCOc1ccccc1N1CCN(/N=C/c2ccc(Br)s2)CC1
InChIInChI=1S/C16H18BrN3OS/c1-21-15-5-3-2-4-14(15)19-8-10-20(11-9-19)18-12-13-6-7-16(17)22-13/h2-7,12H,8-11H2,1H3/b18-12+
InChIKeyUJVKQXVGQHDQSY-LDADJPATSA-N
XLogP3.68
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-methoxyphenyl)piperazin-1-yl]methanimine?
The IUPAC name of (E)-1-(5-bromothiophen-2-yl)-N-[4-(2-methoxyphenyl)piperazin-1-yl]methanimine (CID 5347957) is (E)-1-(5-bromothiophen-2-yl)-N-[4-(2-methoxyphenyl)piperazin-1-yl]methanimine.
What is the SMILES notation for (E)-1-(5-bromothiophen-2-yl)-N-[4-(2-methoxyphenyl)piperazin-1-yl]methanimine?
The canonical SMILES for (E)-1-(5-bromothiophen-2-yl)-N-[4-(2-methoxyphenyl)piperazin-1-yl]methanimine is COc1ccccc1N1CCN(/N=C/c2ccc(Br)s2)CC1.
What is the InChIKey of (E)-1-(5-bromothiophen-2-yl)-N-[4-(2-methoxyphenyl)piperazin-1-yl]methanimine?
The InChIKey is UJVKQXVGQHDQSY-LDADJPATSA-N. The full InChI is InChI=1S/C16H18BrN3OS/c1-21-15-5-3-2-4-14(15)19-8-10-20(11-9-19)18-12-13-6-7-16(17)22-13/h2-7,12H,8-11H2,1H3/b18-12+.
What are the key properties of (E)-1-(5-bromothiophen-2-yl)-N-[4-(2-methoxyphenyl)piperazin-1-yl]methanimine?
(E)-1-(5-bromothiophen-2-yl)-N-[4-(2-methoxyphenyl)piperazin-1-yl]methanimine has a molecular weight of 380.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromothiophen-2-yl)-N-[4-(2-methoxyphenyl)piperazin-1-yl]methanimine is sourced from PubChem (CID 5347957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).