1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone

C17H24N2O3S2 — CID 85026741

IUPAC1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H24N2O3S2/c1-14-4-2-3-5-16(14)23-12-17(20)19-9-7-18(8-10-19)15-6-11-24(21,22)13-15/h2-5,15H,6-13H2,1H3
InChIKeyDEDBVTCEKPNUKY-UHFFFAOYSA-N
MW368.52 g/mol
LogP1.42
Rot. Bonds4

About 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone

1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone (PubChem CID 85026741) has the molecular formula C17H24N2O3S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
PubChem CID85026741
Molecular FormulaC17H24N2O3S2
Molecular Weight368.52 g/mol
Exact Mass368.12
IUPAC Name1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H24N2O3S2/c1-14-4-2-3-5-16(14)23-12-17(20)19-9-7-18(8-10-19)15-6-11-24(21,22)13-15/h2-5,15H,6-13H2,1H3
InChIKeyDEDBVTCEKPNUKY-UHFFFAOYSA-N
XLogP1.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43032908
1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30282295
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 85026674
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
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 25498955
1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 118770415
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
1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119560859
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18277998
2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one
CID 134021519
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone (CID 85026741) is 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone is Cc1ccccc1SCC(=O)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The InChIKey is DEDBVTCEKPNUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S2/c1-14-4-2-3-5-16(14)23-12-17(20)19-9-7-18(8-10-19)15-6-11-24(21,22)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-(2-methylphenyl)sulfanylethanone?
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone has a molecular weight of 368.52 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone is sourced from PubChem (CID 85026741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).