4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one

C10H16N2O4S — CID 55023787

IUPAC4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one
SMILESO=C1CN(C(=O)CC2CCS(=O)(=O)C2)CCN1
InChIInChI=1S/C10H16N2O4S/c13-9-6-12(3-2-11-9)10(14)5-8-1-4-17(15,16)7-8/h8H,1-7H2,(H,11,13)
InChIKeyXMJFXVVIQZSNAZ-UHFFFAOYSA-N
MW260.31 g/mol
LogP-1.23
Rot. Bonds2

About 4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one

4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one (PubChem CID 55023787) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one
PubChem CID55023787
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one
SMILESO=C1CN(C(=O)CC2CCS(=O)(=O)C2)CCN1
InChIInChI=1S/C10H16N2O4S/c13-9-6-12(3-2-11-9)10(14)5-8-1-4-17(15,16)7-8/h8H,1-7H2,(H,11,13)
InChIKeyXMJFXVVIQZSNAZ-UHFFFAOYSA-N
XLogP-1.23
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]piperazin-2-one
CID 80519900
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
CID 79403357
4-(2-pyrrolidin-2-ylacetyl)piperazin-2-one;hydrochloride
CID 119681672
4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one
CID 62896081
4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 60669141
2-(1,1-dioxothiolan-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63250693
3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid
CID 62217837
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone
CID 31383484
2-(1,1-dioxothiolan-3-yl)-1-(2-pyrrolidin-2-ylpyrrolidin-1-yl)ethanone
CID 62273014
2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid
CID 62315845
2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone
CID 110848611
3-oxo-3-(3-oxopiperazin-1-yl)propanenitrile
CID 24700108

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one?
The IUPAC name of 4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one (CID 55023787) is 4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one.
What is the SMILES notation for 4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one?
The canonical SMILES for 4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one is O=C1CN(C(=O)CC2CCS(=O)(=O)C2)CCN1.
What is the InChIKey of 4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one?
The InChIKey is XMJFXVVIQZSNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c13-9-6-12(3-2-11-9)10(14)5-8-1-4-17(15,16)7-8/h8H,1-7H2,(H,11,13).
What are the key properties of 4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one?
4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one has a molecular weight of 260.31 g/mol, XLogP of -1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one is sourced from PubChem (CID 55023787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).