1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one

C22H28N2O2S — CID 86905338

IUPAC1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one
SMILESO=C(CCCSc1ccccc1)N1CCN(CC(O)c2ccccc2)CC1
InChIInChI=1S/C22H28N2O2S/c25-21(19-8-3-1-4-9-19)18-23-13-15-24(16-14-23)22(26)12-7-17-27-20-10-5-2-6-11-20/h1-6,8-11,21,25H,7,12-18H2
InChIKeyVNGDHIJXLZMCRF-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.44
Rot. Bonds8

About 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one

1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one (PubChem CID 86905338) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one
PubChem CID86905338
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one
SMILESO=C(CCCSc1ccccc1)N1CCN(CC(O)c2ccccc2)CC1
InChIInChI=1S/C22H28N2O2S/c25-21(19-8-3-1-4-9-19)18-23-13-15-24(16-14-23)22(26)12-7-17-27-20-10-5-2-6-11-20/h1-6,8-11,21,25H,7,12-18H2
InChIKeyVNGDHIJXLZMCRF-UHFFFAOYSA-N
XLogP3.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.44
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

2-(4-Fluorophenyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 49669904
Sunagrel
CID 76956156
[4-(2-Hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 49669879
2-Hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 53383801
(2R)-2-hydroxy-1-(2-methylthiomorpholin-4-yl)-2-phenylethanone
CID 75514533
1-[4-[1-Hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 213042
4-Fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one
CID 54486142
(E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 70683006
2-(2,4-Difluorophenyl)-1-[4-(1-ethylsulfanylethyl)piperazin-1-yl]-2-hydroxyethanone
CID 138608071
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide
CID 101089528
2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-phenylethyl)acetamide
CID 43391347
2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-2-phenylethyl)acetamide
CID 43391360

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one?
The IUPAC name of 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one (CID 86905338) is 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one?
The canonical SMILES for 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one is O=C(CCCSc1ccccc1)N1CCN(CC(O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one?
The InChIKey is VNGDHIJXLZMCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c25-21(19-8-3-1-4-9-19)18-23-13-15-24(16-14-23)22(26)12-7-17-27-20-10-5-2-6-11-20/h1-6,8-11,21,25H,7,12-18H2.
What are the key properties of 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one?
1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one has a molecular weight of 384.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one is sourced from PubChem (CID 86905338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).