3-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]sulfanylpropanamide

C11H22N4O2S — CID 71046187

IUPAC3-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]sulfanylpropanamide
SMILESNC(=O)CCSCC(=O)NCCN1CCNCC1
InChIInChI=1S/C11H22N4O2S/c12-10(16)1-8-18-9-11(17)14-4-7-15-5-2-13-3-6-15/h13H,1-9H2,(H2,12,16)(H,14,17)
InChIKeyZSXBEBLIGVHGMO-UHFFFAOYSA-N
MW274.39 g/mol
LogP-1.38
Rot. Bonds8

About 3-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]sulfanylpropanamide

3-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]sulfanylpropanamide (PubChem CID 71046187) has the molecular formula C11H22N4O2S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]sulfanylpropanamide.

Molecular Properties

Compound Name3-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]sulfanylpropanamide
PubChem CID71046187
Molecular FormulaC11H22N4O2S
Molecular Weight274.39 g/mol
Exact Mass274.15
IUPAC Name3-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]sulfanylpropanamide
SMILESNC(=O)CCSCC(=O)NCCN1CCNCC1
InChIInChI=1S/C11H22N4O2S/c12-10(16)1-8-18-9-11(17)14-4-7-15-5-2-13-3-6-15/h13H,1-9H2,(H2,12,16)(H,14,17)
InChIKeyZSXBEBLIGVHGMO-UHFFFAOYSA-N
XLogP-1.38
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]sulfanylpropanamide?
The IUPAC name of 3-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]sulfanylpropanamide (CID 71046187) is 3-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]sulfanylpropanamide.
What is the SMILES notation for 3-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]sulfanylpropanamide?
The canonical SMILES for 3-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]sulfanylpropanamide is NC(=O)CCSCC(=O)NCCN1CCNCC1.
What is the InChIKey of 3-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]sulfanylpropanamide?
The InChIKey is ZSXBEBLIGVHGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2S/c12-10(16)1-8-18-9-11(17)14-4-7-15-5-2-13-3-6-15/h13H,1-9H2,(H2,12,16)(H,14,17).
What are the key properties of 3-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]sulfanylpropanamide?
3-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]sulfanylpropanamide has a molecular weight of 274.39 g/mol, XLogP of -1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]sulfanylpropanamide is sourced from PubChem (CID 71046187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).