1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride

C18H24ClN3OS — CID 6603583

IUPAC1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCN(c2ccc(NCc3ccc(C)s3)cc2)CC1.Cl
InChIInChI=1S/C18H23N3OS.ClH/c1-14-3-8-18(23-14)13-19-16-4-6-17(7-5-16)21-11-9-20(10-12-21)15(2)22;/h3-8,19H,9-13H2,1-2H3;1H
InChIKeyWEBXUXIBBSKESV-UHFFFAOYSA-N
MW365.93 g/mol
LogP3.76
Rot. Bonds4

About 1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride

1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 6603583) has the molecular formula C18H24ClN3OS and a molecular weight of 365.93 g/mol. Its IUPAC name is 1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID6603583
Molecular FormulaC18H24ClN3OS
Molecular Weight365.93 g/mol
Exact Mass365.13
IUPAC Name1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCN(c2ccc(NCc3ccc(C)s3)cc2)CC1.Cl
InChIInChI=1S/C18H23N3OS.ClH/c1-14-3-8-18(23-14)13-19-16-4-6-17(7-5-16)21-11-9-20(10-12-21)15(2)22;/h3-8,19H,9-13H2,1-2H3;1H
InChIKeyWEBXUXIBBSKESV-UHFFFAOYSA-N
XLogP3.76
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.93
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride (CID 6603583) is 1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride is CC(=O)N1CCN(c2ccc(NCc3ccc(C)s3)cc2)CC1.Cl.
What is the InChIKey of 1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is WEBXUXIBBSKESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS.ClH/c1-14-3-8-18(23-14)13-19-16-4-6-17(7-5-16)21-11-9-20(10-12-21)15(2)22;/h3-8,19H,9-13H2,1-2H3;1H.
What are the key properties of 1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride?
1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 365.93 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 6603583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).