1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine

C16H18N2O2S — CID 171294843

IUPAC1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine
SMILESc1csc([C@H](c2cccc3c2OCO3)N2CCNCC2)c1
InChIInChI=1S/C16H18N2O2S/c1-3-12(16-13(4-1)19-11-20-16)15(14-5-2-10-21-14)18-8-6-17-7-9-18/h1-5,10,15,17H,6-9,11H2/t15-/m0/s1
InChIKeyQXLXKIKBRYIPIS-HNNXBMFYSA-N
MW302.40 g/mol
LogP2.47
Rot. Bonds3

About 1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine

1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine (PubChem CID 171294843) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine
PubChem CID171294843
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine
SMILESc1csc([C@H](c2cccc3c2OCO3)N2CCNCC2)c1
InChIInChI=1S/C16H18N2O2S/c1-3-12(16-13(4-1)19-11-20-16)15(14-5-2-10-21-14)18-8-6-17-7-9-18/h1-5,10,15,17H,6-9,11H2/t15-/m0/s1
InChIKeyQXLXKIKBRYIPIS-HNNXBMFYSA-N
XLogP2.47
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine;dihydrochloride
CID 171294844
1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171279283
2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171287287
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171294856
1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171294832
1-[(1S)-1-(1,3-benzodioxol-4-yl)propyl]piperazine;dihydrochloride
CID 171282206
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171282209
1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride
CID 171282218
1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine
CID 171282219
1-[(1R)-1-(1,3-benzodioxol-4-yl)butyl]piperazine;dihydrochloride
CID 171294850
1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171170112
1-[(1S)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171164746

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine?
The IUPAC name of 1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine (CID 171294843) is 1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine?
The canonical SMILES for 1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine is c1csc([C@H](c2cccc3c2OCO3)N2CCNCC2)c1.
What is the InChIKey of 1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine?
The InChIKey is QXLXKIKBRYIPIS-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-3-12(16-13(4-1)19-11-20-16)15(14-5-2-10-21-14)18-8-6-17-7-9-18/h1-5,10,15,17H,6-9,11H2/t15-/m0/s1.
What are the key properties of 1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine?
1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine has a molecular weight of 302.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine is sourced from PubChem (CID 171294843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).