4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide

C15H18FN3O2S — CID 110184731

IUPAC4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide
SMILESO=C1SCCC1NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C15H18FN3O2S/c16-11-1-3-12(4-2-11)18-6-8-19(9-7-18)15(21)17-13-5-10-22-14(13)20/h1-4,13H,5-10H2,(H,17,21)
InChIKeyXLHZHKNLRWIPSB-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.69
Rot. Bonds2

About 4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide

4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide (PubChem CID 110184731) has the molecular formula C15H18FN3O2S and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide
PubChem CID110184731
Molecular FormulaC15H18FN3O2S
Molecular Weight323.39 g/mol
Exact Mass323.11
IUPAC Name4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide
SMILESO=C1SCCC1NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C15H18FN3O2S/c16-11-1-3-12(4-2-11)18-6-8-19(9-7-18)15(21)17-13-5-10-22-14(13)20/h1-4,13H,5-10H2,(H,17,21)
InChIKeyXLHZHKNLRWIPSB-UHFFFAOYSA-N
XLogP1.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 47127339
2-(4-fluorophenyl)-N-[(3R)-2-oxothiolan-3-yl]acetamide
CID 798537
N-[2-(cyclopropylamino)-2-oxoethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 53369031
N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-phenylpiperazine-1-carboxamide
CID 60577741
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]piperazine-1-carboxamide
CID 52898029
4-(4-fluorophenyl)-N-[1-(oxolan-2-yl)ethyl]piperazine-1-carboxamide
CID 134006673
N-[(E)-2,3-dimethylbut-1-enyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108914650
N-cyclopropyl-4-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 113081399
2-amino-2-cyclopropyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 60867515
1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 108971218
4-(4-fluorophenyl)-N-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 110866159
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazine-1-carboxamide
CID 52900769

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide (CID 110184731) is 4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide is O=C1SCCC1NC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide?
The InChIKey is XLHZHKNLRWIPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2S/c16-11-1-3-12(4-2-11)18-6-8-19(9-7-18)15(21)17-13-5-10-22-14(13)20/h1-4,13H,5-10H2,(H,17,21).
What are the key properties of 4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide?
4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide has a molecular weight of 323.39 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 110184731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).