1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C19H24N4O4S2 — CID 43032908

IUPAC1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccccc1-c1nnc(SCC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)o1
InChIInChI=1S/C19H24N4O4S2/c1-14-4-2-3-5-16(14)18-20-21-19(27-18)28-12-17(24)23-9-7-22(8-10-23)15-6-11-29(25,26)13-15/h2-5,15H,6-13H2,1H3
InChIKeyLFMUYSAMHSCDCT-UHFFFAOYSA-N
MW436.56 g/mol
LogP1.47
Rot. Bonds5

About 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 43032908) has the molecular formula C19H24N4O4S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID43032908
Molecular FormulaC19H24N4O4S2
Molecular Weight436.56 g/mol
Exact Mass436.12
IUPAC Name1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccccc1-c1nnc(SCC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)o1
InChIInChI=1S/C19H24N4O4S2/c1-14-4-2-3-5-16(14)18-20-21-19(27-18)28-12-17(24)23-9-7-22(8-10-23)15-6-11-29(25,26)13-15/h2-5,15H,6-13H2,1H3
InChIKeyLFMUYSAMHSCDCT-UHFFFAOYSA-N
XLogP1.47
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741
1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30282295
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7418345
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 7683099
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 55400164
3-[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 8881081
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24648248
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 861665
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 85026674
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24648255
2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 8620858
2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24657146

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 43032908) is 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1ccccc1-c1nnc(SCC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)o1.
What is the InChIKey of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is LFMUYSAMHSCDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S2/c1-14-4-2-3-5-16(14)18-20-21-19(27-18)28-12-17(24)23-9-7-22(8-10-23)15-6-11-29(25,26)13-15/h2-5,15H,6-13H2,1H3.
What are the key properties of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 436.56 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 43032908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).