2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone

C18H22N2OS — CID 59382020

IUPAC2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone
SMILESCC(c1ccccc1)N1CCN(CC(=O)c2ccsc2)CC1
InChIInChI=1S/C18H22N2OS/c1-15(16-5-3-2-4-6-16)20-10-8-19(9-11-20)13-18(21)17-7-12-22-14-17/h2-7,12,14-15H,8-11,13H2,1H3
InChIKeyHGKBABAHWVVSMB-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.31
Rot. Bonds5

About 2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone

2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone (PubChem CID 59382020) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone.

Molecular Properties

Compound Name2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone
PubChem CID59382020
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone
SMILESCC(c1ccccc1)N1CCN(CC(=O)c2ccsc2)CC1
InChIInChI=1S/C18H22N2OS/c1-15(16-5-3-2-4-6-16)20-10-8-19(9-11-20)13-18(21)17-7-12-22-14-17/h2-7,12,14-15H,8-11,13H2,1H3
InChIKeyHGKBABAHWVVSMB-UHFFFAOYSA-N
XLogP3.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-2-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 69203034
2-(4-benzhydrylpiperazin-1-yl)-1-phenylethanone
CID 10339151
3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid
CID 122032905
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone
CID 25336879
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 45353115
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848
1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride
CID 141035647
1-[(1R)-1-phenylethyl]-4-propan-2-ylpiperazine
CID 134380011
2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid
CID 20529994
3-methyl-1-(4-phenacylpiperazin-1-yl)butan-1-one
CID 110366198
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbutanamide
CID 110634314

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone?
The IUPAC name of 2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone (CID 59382020) is 2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone.
What is the SMILES notation for 2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone?
The canonical SMILES for 2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone is CC(c1ccccc1)N1CCN(CC(=O)c2ccsc2)CC1.
What is the InChIKey of 2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone?
The InChIKey is HGKBABAHWVVSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-15(16-5-3-2-4-6-16)20-10-8-19(9-11-20)13-18(21)17-7-12-22-14-17/h2-7,12,14-15H,8-11,13H2,1H3.
What are the key properties of 2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone?
2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone has a molecular weight of 314.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone is sourced from PubChem (CID 59382020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).