3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one

C32H42N4O2S — CID 4116088

IUPAC3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCSCCC(=O)N1CCN(CC=Cc2ccccc2)CC1)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C32H42N4O2S/c37-31(35-23-19-33(20-24-35)17-7-13-29-9-3-1-4-10-29)15-27-39-28-16-32(38)36-25-21-34(22-26-36)18-8-14-30-11-5-2-6-12-30/h1-14H,15-28H2
InChIKeyIQWLVFOMGHOSSD-UHFFFAOYSA-N
MW546.78 g/mol
LogP4.22
Rot. Bonds12

About 3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one

3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one (PubChem CID 4116088) has the molecular formula C32H42N4O2S and a molecular weight of 546.78 g/mol. Its IUPAC name is 3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
PubChem CID4116088
Molecular FormulaC32H42N4O2S
Molecular Weight546.78 g/mol
Exact Mass546.30
IUPAC Name3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCSCCC(=O)N1CCN(CC=Cc2ccccc2)CC1)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C32H42N4O2S/c37-31(35-23-19-33(20-24-35)17-7-13-29-9-3-1-4-10-29)15-27-39-28-16-32(38)36-25-21-34(22-26-36)18-8-14-30-11-5-2-6-12-30/h1-14H,15-28H2
InChIKeyIQWLVFOMGHOSSD-UHFFFAOYSA-N
XLogP4.22
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.78
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
CID 110688701
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]undecan-1-one
CID 6140077
1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109030031
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione
CID 110414418
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoic acid
CID 67280873
4-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 55771645

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one (CID 4116088) is 3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one is O=C(CCSCCC(=O)N1CCN(CC=Cc2ccccc2)CC1)N1CCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of 3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one?
The InChIKey is IQWLVFOMGHOSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O2S/c37-31(35-23-19-33(20-24-35)17-7-13-29-9-3-1-4-10-29)15-27-39-28-16-32(38)36-25-21-34(22-26-36)18-8-14-30-11-5-2-6-12-30/h1-14H,15-28H2.
What are the key properties of 3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one?
3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one has a molecular weight of 546.78 g/mol, XLogP of 4.22, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4116088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).