(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine

C17H20ClN3S — CID 5414778

IUPAC(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine
SMILESCc1ccsc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H20ClN3S/c1-14-6-11-22-17(14)12-19-21-9-7-20(8-10-21)13-15-2-4-16(18)5-3-15/h2-6,11-12H,7-10,13H2,1H3/b19-12+
InChIKeyBNHFDBNCDAQCFH-XDHOZWIPSA-N
MW333.89 g/mol
LogP3.86
Rot. Bonds4

About (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine

(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine (PubChem CID 5414778) has the molecular formula C17H20ClN3S and a molecular weight of 333.89 g/mol. Its IUPAC name is (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine.

Molecular Properties

Compound Name(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine
PubChem CID5414778
Molecular FormulaC17H20ClN3S
Molecular Weight333.89 g/mol
Exact Mass333.11
IUPAC Name(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine
SMILESCc1ccsc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H20ClN3S/c1-14-6-11-22-17(14)12-19-21-9-7-20(8-10-21)13-15-2-4-16(18)5-3-15/h2-6,11-12H,7-10,13H2,1H3/b19-12+
InChIKeyBNHFDBNCDAQCFH-XDHOZWIPSA-N
XLogP3.86
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.89
LogP ≤ 53.86
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-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine?
The IUPAC name of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine (CID 5414778) is (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine.
What is the SMILES notation for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine?
The canonical SMILES for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine is Cc1ccsc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine?
The InChIKey is BNHFDBNCDAQCFH-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H20ClN3S/c1-14-6-11-22-17(14)12-19-21-9-7-20(8-10-21)13-15-2-4-16(18)5-3-15/h2-6,11-12H,7-10,13H2,1H3/b19-12+.
What are the key properties of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine?
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine has a molecular weight of 333.89 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine is sourced from PubChem (CID 5414778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).