1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one

C20H26N2O2S — CID 55460883

IUPAC1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESCCOc1ccc(CN2CCN(C(=O)CCc3ccsc3)CC2)cc1
InChIInChI=1S/C20H26N2O2S/c1-2-24-19-6-3-17(4-7-19)15-21-10-12-22(13-11-21)20(23)8-5-18-9-14-25-16-18/h3-4,6-7,9,14,16H,2,5,8,10-13,15H2,1H3
InChIKeyITILNKAOPFQNHW-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.42
Rot. Bonds7

About 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one

1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 55460883) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID55460883
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESCCOc1ccc(CN2CCN(C(=O)CCc3ccsc3)CC2)cc1
InChIInChI=1S/C20H26N2O2S/c1-2-24-19-6-3-17(4-7-19)15-21-10-12-22(13-11-21)20(23)8-5-18-9-14-25-16-18/h3-4,6-7,9,14,16H,2,5,8,10-13,15H2,1H3
InChIKeyITILNKAOPFQNHW-UHFFFAOYSA-N
XLogP3.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylethanone
CID 112803904
3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78848378
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 86978435
5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 54874778
1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 95345615
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one
CID 54869917
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 30947583
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
3-(4-ethoxyphenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 67299157
4-hydroxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 79200562

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 55460883) is 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one is CCOc1ccc(CN2CCN(C(=O)CCc3ccsc3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is ITILNKAOPFQNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-2-24-19-6-3-17(4-7-19)15-21-10-12-22(13-11-21)20(23)8-5-18-9-14-25-16-18/h3-4,6-7,9,14,16H,2,5,8,10-13,15H2,1H3.
What are the key properties of 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 358.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 55460883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).