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

C17H22N2S — CID 561083

IUPAC1-benzyl-4-[(3-methylthiophen-2-yl)methyl]piperazine
SMILESCc1ccsc1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H22N2S/c1-15-7-12-20-17(15)14-19-10-8-18(9-11-19)13-16-5-3-2-4-6-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyIYYQXIQUQLNKRB-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.37
Rot. Bonds4

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

1-benzyl-4-[(3-methylthiophen-2-yl)methyl]piperazine (PubChem CID 561083) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-benzyl-4-[(3-methylthiophen-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(3-methylthiophen-2-yl)methyl]piperazine
PubChem CID561083
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name1-benzyl-4-[(3-methylthiophen-2-yl)methyl]piperazine
SMILESCc1ccsc1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H22N2S/c1-15-7-12-20-17(15)14-19-10-8-18(9-11-19)13-16-5-3-2-4-6-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyIYYQXIQUQLNKRB-UHFFFAOYSA-N
XLogP3.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(3-methylthiophen-2-yl)methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(3-methylthiophen-2-yl)methyl]piperazine (CID 561083) is 1-benzyl-4-[(3-methylthiophen-2-yl)methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(3-methylthiophen-2-yl)methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(3-methylthiophen-2-yl)methyl]piperazine is Cc1ccsc1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[(3-methylthiophen-2-yl)methyl]piperazine?
The InChIKey is IYYQXIQUQLNKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-15-7-12-20-17(15)14-19-10-8-18(9-11-19)13-16-5-3-2-4-6-16/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 1-benzyl-4-[(3-methylthiophen-2-yl)methyl]piperazine?
1-benzyl-4-[(3-methylthiophen-2-yl)methyl]piperazine has a molecular weight of 286.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(3-methylthiophen-2-yl)methyl]piperazine is sourced from PubChem (CID 561083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).