N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide

C12H22N4O4S — CID 108517864

IUPACN'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide
SMILESO=C(NCCN1CCNCC1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N4O4S/c17-11(14-4-7-16-5-2-13-3-6-16)12(18)15-10-1-8-21(19,20)9-10/h10,13H,1-9H2,(H,14,17)(H,15,18)
InChIKeyHMANMUCHBGREBN-UHFFFAOYSA-N
MW318.40 g/mol
LogP-2.69
Rot. Bonds4

About N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide

N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide (PubChem CID 108517864) has the molecular formula C12H22N4O4S and a molecular weight of 318.40 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide
PubChem CID108517864
Molecular FormulaC12H22N4O4S
Molecular Weight318.40 g/mol
Exact Mass318.14
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide
SMILESO=C(NCCN1CCNCC1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N4O4S/c17-11(14-4-7-16-5-2-13-3-6-16)12(18)15-10-1-8-21(19,20)9-10/h10,13H,1-9H2,(H,14,17)(H,15,18)
InChIKeyHMANMUCHBGREBN-UHFFFAOYSA-N
XLogP-2.69
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-2.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide with MolForge

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 95134797
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142706
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111140754
1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea
CID 129409749
N-(1,1-dioxothiolan-3-yl)-2-(2-morpholin-4-ylethylamino)acetamide
CID 108994771
N-(1,1-dioxothiolan-3-yl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105920
1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide
CID 104517894
N-(1,1-dioxothiolan-3-yl)-2-piperidin-4-ylacetamide
CID 24700012
N-(3-morpholin-4-ylpropyl)-N'-(2-piperazin-1-ylethyl)oxamide
CID 108517732
N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide
CID 51083433

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide (CID 108517864) is N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide is O=C(NCCN1CCNCC1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide?
The InChIKey is HMANMUCHBGREBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4S/c17-11(14-4-7-16-5-2-13-3-6-16)12(18)15-10-1-8-21(19,20)9-10/h10,13H,1-9H2,(H,14,17)(H,15,18).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide?
N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide has a molecular weight of 318.40 g/mol, XLogP of -2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide is sourced from PubChem (CID 108517864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).