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

C17H24N2O4S — CID 85026674

IUPAC1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H24N2O4S/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
InChIKeyHQIQHSOGMIYQLU-UHFFFAOYSA-N
MW352.46 g/mol
LogP0.71
Rot. Bonds4

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

1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 85026674) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID85026674
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H24N2O4S/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
InChIKeyHQIQHSOGMIYQLU-UHFFFAOYSA-N
XLogP0.71
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 8857660
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741
1-(4-cyclopentylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 18456277
4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 30798448
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 55773325
1-(4-cyclopropylpiperazin-1-yl)-2-(2-fluorophenoxy)ethanone
CID 110708570
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 8620858
4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 2050274
2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]acetic acid
CID 2050633
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 95579695

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone (CID 85026674) is 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is HQIQHSOGMIYQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/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-methylphenoxy)ethanone?
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 352.46 g/mol, XLogP of 0.71, 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-methylphenoxy)ethanone is sourced from PubChem (CID 85026674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).