1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one

C19H26N2O4S — CID 46448850

IUPAC1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(C(=O)C2CCS(=O)(=O)C2)CC1)c1ccccc1
InChIInChI=1S/C19H26N2O4S/c1-2-17(15-6-4-3-5-7-15)19(23)21-11-9-20(10-12-21)18(22)16-8-13-26(24,25)14-16/h3-7,16-17H,2,8-14H2,1H3
InChIKeyFLVJDQKNVCCQPE-UHFFFAOYSA-N
MW378.49 g/mol
LogP1.29
Rot. Bonds4

About 1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one

1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 46448850) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID46448850
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(C(=O)C2CCS(=O)(=O)C2)CC1)c1ccccc1
InChIInChI=1S/C19H26N2O4S/c1-2-17(15-6-4-3-5-7-15)19(23)21-11-9-20(10-12-21)18(22)16-8-13-26(24,25)14-16/h3-7,16-17H,2,8-14H2,1H3
InChIKeyFLVJDQKNVCCQPE-UHFFFAOYSA-N
XLogP1.29
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51926685
[(3R)-1,1-dioxothiolan-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95601653
[4-(benzenesulfonyl)piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 9087043
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 9087044
1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
CID 6467944
N-methyl-1-(2-phenylbutanoyl)piperidine-4-carboxamide
CID 43064111
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2,2-diphenylethanone
CID 108533858
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
1-(4-cyclopropylidenepiperidin-1-yl)-2-phenylbutan-1-one
CID 121186844
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 95568602
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one (CID 46448850) is 1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCN(C(=O)C2CCS(=O)(=O)C2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is FLVJDQKNVCCQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-2-17(15-6-4-3-5-7-15)19(23)21-11-9-20(10-12-21)18(22)16-8-13-26(24,25)14-16/h3-7,16-17H,2,8-14H2,1H3.
What are the key properties of 1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one?
1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 378.49 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 46448850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).