2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione

C23H25N3O3S — CID 46512653

IUPAC2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione
SMILESCC(SCCN1C(=O)c2ccccc2C1=O)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25N3O3S/c1-17(21(27)25-13-11-24(12-14-25)18-7-3-2-4-8-18)30-16-15-26-22(28)19-9-5-6-10-20(19)23(26)29/h2-10,17H,11-16H2,1H3
InChIKeyVGZSZEZGZDULSQ-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.75
Rot. Bonds6

About 2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione

2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione (PubChem CID 46512653) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione
PubChem CID46512653
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione
SMILESCC(SCCN1C(=O)c2ccccc2C1=O)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25N3O3S/c1-17(21(27)25-13-11-24(12-14-25)18-7-3-2-4-8-18)30-16-15-26-22(28)19-9-5-6-10-20(19)23(26)29/h2-10,17H,11-16H2,1H3
InChIKeyVGZSZEZGZDULSQ-UHFFFAOYSA-N
XLogP2.75
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
CID 13459000
(2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 1318184
(2R)-1,2-bis(4-phenylpiperazin-1-yl)propan-1-one
CID 9250288
ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate
CID 10622087
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 40551967
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 79195732
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid
CID 119912257
[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248828
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119826867

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione (CID 46512653) is 2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione is CC(SCCN1C(=O)c2ccccc2C1=O)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione?
The InChIKey is VGZSZEZGZDULSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-17(21(27)25-13-11-24(12-14-25)18-7-3-2-4-8-18)30-16-15-26-22(28)19-9-5-6-10-20(19)23(26)29/h2-10,17H,11-16H2,1H3.
What are the key properties of 2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione?
2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione has a molecular weight of 423.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione is sourced from PubChem (CID 46512653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).