1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone

C20H26N2O4S — CID 9182130

IUPAC1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(Cc3ccsc3)CC2)c(OC)c1OC
InChIInChI=1S/C20H26N2O4S/c1-24-17-5-4-16(19(25-2)20(17)26-3)12-18(23)22-9-7-21(8-10-22)13-15-6-11-27-14-15/h4-6,11,14H,7-10,12-13H2,1-3H3
InChIKeyNEQVENJSUPWACH-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.66
Rot. Bonds7

About 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone

1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone (PubChem CID 9182130) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
PubChem CID9182130
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(Cc3ccsc3)CC2)c(OC)c1OC
InChIInChI=1S/C20H26N2O4S/c1-24-17-5-4-16(19(25-2)20(17)26-3)12-18(23)22-9-7-21(8-10-22)13-15-6-11-27-14-15/h4-6,11,14H,7-10,12-13H2,1-3H3
InChIKeyNEQVENJSUPWACH-UHFFFAOYSA-N
XLogP2.66
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(2,3,4-trimethoxyphenyl)ethanone
CID 9071450
(3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 125432884
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 8867499
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylethanone
CID 112803904
2-(propan-2-ylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 54869915
4-hydroxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 79200562
2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid
CID 104569508
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one
CID 54869917
2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 102611807

Frequently Asked Questions

What is the IUPAC name of 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone?
The IUPAC name of 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone (CID 9182130) is 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCN(Cc3ccsc3)CC2)c(OC)c1OC.
What is the InChIKey of 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone?
The InChIKey is NEQVENJSUPWACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-24-17-5-4-16(19(25-2)20(17)26-3)12-18(23)22-9-7-21(8-10-22)13-15-6-11-27-14-15/h4-6,11,14H,7-10,12-13H2,1-3H3.
What are the key properties of 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone?
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone has a molecular weight of 390.51 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone is sourced from PubChem (CID 9182130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).