[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate

C17H22FN3O5S — CID 18230331

IUPAC[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCC(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H22FN3O5S/c18-12-1-2-14(15(19)9-12)17(23)26-10-16(22)21-6-4-20(5-7-21)13-3-8-27(24,25)11-13/h1-2,9,13H,3-8,10-11,19H2
InChIKeyYLIGCLXPVUTNRS-UHFFFAOYSA-N
MW399.44 g/mol
LogP-0.10
Rot. Bonds4

About [2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate

[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate (PubChem CID 18230331) has the molecular formula C17H22FN3O5S and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate
PubChem CID18230331
Molecular FormulaC17H22FN3O5S
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC Name[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCC(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H22FN3O5S/c18-12-1-2-14(15(19)9-12)17(23)26-10-16(22)21-6-4-20(5-7-21)13-3-8-27(24,25)11-13/h1-2,9,13H,3-8,10-11,19H2
InChIKeyYLIGCLXPVUTNRS-UHFFFAOYSA-N
XLogP-0.10
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 27997902
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone
CID 55686594
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 85026674
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 41489084
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone
CID 45354829
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 78809037
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 8857660
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 7304650
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 30798448
2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 55773325
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide
CID 63110320

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The IUPAC name of [2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate (CID 18230331) is [2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate is Nc1cc(F)ccc1C(=O)OCC(=O)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The InChIKey is YLIGCLXPVUTNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O5S/c18-12-1-2-14(15(19)9-12)17(23)26-10-16(22)21-6-4-20(5-7-21)13-3-8-27(24,25)11-13/h1-2,9,13H,3-8,10-11,19H2.
What are the key properties of [2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate?
[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate has a molecular weight of 399.44 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 18230331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).