N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine

C16H18ClN3S — CID 761081

IUPACN-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine
SMILESClc1ccc(CN2CCN(N=Cc3cccs3)CC2)cc1
InChIInChI=1S/C16H18ClN3S/c17-15-5-3-14(4-6-15)13-19-7-9-20(10-8-19)18-12-16-2-1-11-21-16/h1-6,11-12H,7-10,13H2
InChIKeyPLIADARKKRSWPG-UHFFFAOYSA-N
MW319.86 g/mol
LogP3.55
Rot. Bonds4

About N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine

N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine (PubChem CID 761081) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine
PubChem CID761081
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC NameN-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine
SMILESClc1ccc(CN2CCN(N=Cc3cccs3)CC2)cc1
InChIInChI=1S/C16H18ClN3S/c17-15-5-3-14(4-6-15)13-19-7-9-20(10-8-19)18-12-16-2-1-11-21-16/h1-6,11-12H,7-10,13H2
InChIKeyPLIADARKKRSWPG-UHFFFAOYSA-N
XLogP3.55
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 53.55
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 N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine?
The IUPAC name of N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine (CID 761081) is N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine.
What is the SMILES notation for N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine?
The canonical SMILES for N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine is Clc1ccc(CN2CCN(N=Cc3cccs3)CC2)cc1.
What is the InChIKey of N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine?
The InChIKey is PLIADARKKRSWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c17-15-5-3-14(4-6-15)13-19-7-9-20(10-8-19)18-12-16-2-1-11-21-16/h1-6,11-12H,7-10,13H2.
What are the key properties of N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine?
N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine has a molecular weight of 319.86 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine is sourced from PubChem (CID 761081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).