1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine

C17H22N2S — CID 782317

IUPAC1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine
SMILESCc1ccc(N2CCN(Cc3sccc3C)CC2)cc1
InChIInChI=1S/C17H22N2S/c1-14-3-5-16(6-4-14)19-10-8-18(9-11-19)13-17-15(2)7-12-20-17/h3-7,12H,8-11,13H2,1-2H3
InChIKeyXFFNIGNDFRAHHF-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.69
Rot. Bonds3

About 1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine

1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine (PubChem CID 782317) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine
PubChem CID782317
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine
SMILESCc1ccc(N2CCN(Cc3sccc3C)CC2)cc1
InChIInChI=1S/C17H22N2S/c1-14-3-5-16(6-4-14)19-10-8-18(9-11-19)13-17-15(2)7-12-20-17/h3-7,12H,8-11,13H2,1-2H3
InChIKeyXFFNIGNDFRAHHF-UHFFFAOYSA-N
XLogP3.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine?
The IUPAC name of 1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine (CID 782317) is 1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine.
What is the SMILES notation for 1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine?
The canonical SMILES for 1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine is Cc1ccc(N2CCN(Cc3sccc3C)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine?
The InChIKey is XFFNIGNDFRAHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-14-3-5-16(6-4-14)19-10-8-18(9-11-19)13-17-15(2)7-12-20-17/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine?
1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine has a molecular weight of 286.44 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine is sourced from PubChem (CID 782317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).