1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone

C16H24N2O2S — CID 43415653

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
SMILESO=C(CSCCc1ccccc1)N1CCN(CCO)CC1
InChIInChI=1S/C16H24N2O2S/c19-12-11-17-7-9-18(10-8-17)16(20)14-21-13-6-15-4-2-1-3-5-15/h1-5,19H,6-14H2
InChIKeyPAWJCOKWZSABTD-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.10
Rot. Bonds7

About 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone

1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone (PubChem CID 43415653) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
PubChem CID43415653
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
SMILESO=C(CSCCc1ccccc1)N1CCN(CCO)CC1
InChIInChI=1S/C16H24N2O2S/c19-12-11-17-7-9-18(10-8-17)16(20)14-21-13-6-15-4-2-1-3-5-15/h1-5,19H,6-14H2
InChIKeyPAWJCOKWZSABTD-UHFFFAOYSA-N
XLogP1.10
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
CID 60956543
2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 115572419
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone
CID 106671247
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113073687
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 43501406
1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63031975
1-benzyl-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 10693965
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
CID 43422150
2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308316
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 113073570

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone (CID 43415653) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone is O=C(CSCCc1ccccc1)N1CCN(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone?
The InChIKey is PAWJCOKWZSABTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c19-12-11-17-7-9-18(10-8-17)16(20)14-21-13-6-15-4-2-1-3-5-15/h1-5,19H,6-14H2.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone?
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone has a molecular weight of 308.45 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone is sourced from PubChem (CID 43415653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).