[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

C18H22FN3O4S — CID 55442865

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESO=C(CCN1CCSC1=O)OCC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H22FN3O4S/c19-14-3-1-2-4-15(14)20-7-9-21(10-8-20)16(23)13-26-17(24)5-6-22-11-12-27-18(22)25/h1-4H,5-13H2
InChIKeyQRVRAHBUCVIAEN-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.58
Rot. Bonds6

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 55442865) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID55442865
Molecular FormulaC18H22FN3O4S
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESO=C(CCN1CCSC1=O)OCC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H22FN3O4S/c19-14-3-1-2-4-15(14)20-7-9-21(10-8-20)16(23)13-26-17(24)5-6-22-11-12-27-18(22)25/h1-4H,5-13H2
InChIKeyQRVRAHBUCVIAEN-UHFFFAOYSA-N
XLogP1.58
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55463204
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115950323
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-1-pyrrolidin-1-ylethanone
CID 7328592
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 9483758
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-phenoxyethanone
CID 807242
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 40726915
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397391
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925039
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344744
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 27905464
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46639176

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (CID 55442865) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is O=C(CCN1CCSC1=O)OCC(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is QRVRAHBUCVIAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4S/c19-14-3-1-2-4-15(14)20-7-9-21(10-8-20)16(23)13-26-17(24)5-6-22-11-12-27-18(22)25/h1-4H,5-13H2.
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 395.46 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 55442865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).