2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C17H24FN3O3S — CID 51224502

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(c2ccccc2F)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24FN3O3S/c1-19(14-6-11-25(23,24)13-14)12-17(22)21-9-7-20(8-10-21)16-5-3-2-4-15(16)18/h2-5,14H,6-13H2,1H3
InChIKeyNNTKEJCAVNDZHD-UHFFFAOYSA-N
MW369.46 g/mol
LogP0.59
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 51224502) has the molecular formula C17H24FN3O3S and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID51224502
Molecular FormulaC17H24FN3O3S
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(c2ccccc2F)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24FN3O3S/c1-19(14-6-11-25(23,24)13-14)12-17(22)21-9-7-20(8-10-21)16-5-3-2-4-15(16)18/h2-5,14H,6-13H2,1H3
InChIKeyNNTKEJCAVNDZHD-UHFFFAOYSA-N
XLogP0.59
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158364
N-cycloheptyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113166319
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377498
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377512
1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 25393057
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 92612370
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109003360
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone
CID 55627454
2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912513
2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 34968318
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 125179585

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 51224502) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is CN(CC(=O)N1CCN(c2ccccc2F)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is NNTKEJCAVNDZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O3S/c1-19(14-6-11-25(23,24)13-14)12-17(22)21-9-7-20(8-10-21)16-5-3-2-4-15(16)18/h2-5,14H,6-13H2,1H3.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 369.46 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 51224502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).