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

C18H24N2O4S — CID 110346624

IUPAC2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1C(=O)N1CCN(C(=O)CC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H24N2O4S/c1-14-4-2-3-5-16(14)18(22)20-9-7-19(8-10-20)17(21)12-15-6-11-25(23,24)13-15/h2-5,15H,6-13H2,1H3
InChIKeyRRFSZISMDNAQGX-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.10
Rot. Bonds3

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

2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 110346624) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
PubChem CID110346624
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1C(=O)N1CCN(C(=O)CC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H24N2O4S/c1-14-4-2-3-5-16(14)18(22)20-9-7-19(8-10-20)17(21)12-15-6-11-25(23,24)13-15/h2-5,15H,6-13H2,1H3
InChIKeyRRFSZISMDNAQGX-UHFFFAOYSA-N
XLogP1.10
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 9069022
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
CID 79403357
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone
CID 9372548
(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 5069545
1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365357
(4-aminopiperidin-1-yl)-(2-methylphenyl)methanone;hydrochloride
CID 119372796
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184590
3,3,3-trifluoro-1-[4-(2-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 51099278
ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate
CID 58032917
2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid
CID 62315845

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone (CID 110346624) is 2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone is Cc1ccccc1C(=O)N1CCN(C(=O)CC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is RRFSZISMDNAQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-14-4-2-3-5-16(14)18(22)20-9-7-19(8-10-20)17(21)12-15-6-11-25(23,24)13-15/h2-5,15H,6-13H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 364.47 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110346624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).