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

C18H26N2O4S — CID 45353384

IUPAC1-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCN1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H26N2O4S/c1-15(21)17-4-2-3-5-18(17)24-12-11-19-7-9-20(10-8-19)16-6-13-25(22,23)14-16/h2-5,16H,6-14H2,1H3
InChIKeySEEGFGDUXKLYRF-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.07
Rot. Bonds6

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

1-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethoxy]phenyl]ethanone (PubChem CID 45353384) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethoxy]phenyl]ethanone
PubChem CID45353384
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name1-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCN1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H26N2O4S/c1-15(21)17-4-2-3-5-18(17)24-12-11-19-7-9-20(10-8-19)16-6-13-25(22,23)14-16/h2-5,16H,6-14H2,1H3
InChIKeySEEGFGDUXKLYRF-UHFFFAOYSA-N
XLogP1.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethoxy]phenyl]ethanone (CID 45353384) is 1-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCN1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethoxy]phenyl]ethanone?
The InChIKey is SEEGFGDUXKLYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-15(21)17-4-2-3-5-18(17)24-12-11-19-7-9-20(10-8-19)16-6-13-25(22,23)14-16/h2-5,16H,6-14H2,1H3.
What are the key properties of 1-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethoxy]phenyl]ethanone?
1-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethoxy]phenyl]ethanone has a molecular weight of 366.48 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 45353384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).