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

C21H30FN3O4S — CID 55627454

IUPAC1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone
SMILESCCCN(CC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30FN3O4S/c1-3-7-25(18-6-12-30(28,29)15-18)14-21(27)24-10-8-23(9-11-24)20-5-4-17(16(2)26)13-19(20)22/h4-5,13,18H,3,6-12,14-15H2,1-2H3
InChIKeyJJOQEWKKHFLFST-UHFFFAOYSA-N
MW439.55 g/mol
LogP1.58
Rot. Bonds7

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

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone (PubChem CID 55627454) has the molecular formula C21H30FN3O4S and a molecular weight of 439.55 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone
PubChem CID55627454
Molecular FormulaC21H30FN3O4S
Molecular Weight439.55 g/mol
Exact Mass439.19
IUPAC Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone
SMILESCCCN(CC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30FN3O4S/c1-3-7-25(18-6-12-30(28,29)15-18)14-21(27)24-10-8-23(9-11-24)20-5-4-17(16(2)26)13-19(20)22/h4-5,13,18H,3,6-12,14-15H2,1-2H3
InChIKeyJJOQEWKKHFLFST-UHFFFAOYSA-N
XLogP1.58
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone with MolForge

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 51224502
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109003360
1-(4-acetylpiperazin-1-yl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]ethanone
CID 108996130
(2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119914016
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone
CID 46666000
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-bromobenzoate
CID 41165083
1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549169
1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one
CID 55740858
5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione
CID 55500433
1-[4-(2-fluoro-4-propanoylphenyl)piperazin-1-yl]butan-1-one
CID 673155
4-(4-acetyl-2-fluorophenyl)-N-prop-2-ynylpiperazine-1-carboxamide
CID 17445710
1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
CID 119836968

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone?
The IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone (CID 55627454) is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone.
What is the SMILES notation for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone?
The canonical SMILES for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone is CCCN(CC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone?
The InChIKey is JJOQEWKKHFLFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O4S/c1-3-7-25(18-6-12-30(28,29)15-18)14-21(27)24-10-8-23(9-11-24)20-5-4-17(16(2)26)13-19(20)22/h4-5,13,18H,3,6-12,14-15H2,1-2H3.
What are the key properties of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone?
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone has a molecular weight of 439.55 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone is sourced from PubChem (CID 55627454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).