N-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide

C15H27N3O3S — CID 129076723

IUPACN-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide
SMILESCSC(C)C(=O)NCCN1CCN(CCC(C)C)C(=O)C1=O
InChIInChI=1S/C15H27N3O3S/c1-11(2)5-7-17-9-10-18(15(21)14(17)20)8-6-16-13(19)12(3)22-4/h11-12H,5-10H2,1-4H3,(H,16,19)
InChIKeyQEKICKLZXFJGIC-UHFFFAOYSA-N
MW329.47 g/mol
LogP0.57
Rot. Bonds8

About N-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide

N-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide (PubChem CID 129076723) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is N-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide
PubChem CID129076723
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC NameN-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide
SMILESCSC(C)C(=O)NCCN1CCN(CCC(C)C)C(=O)C1=O
InChIInChI=1S/C15H27N3O3S/c1-11(2)5-7-17-9-10-18(15(21)14(17)20)8-6-16-13(19)12(3)22-4/h11-12H,5-10H2,1-4H3,(H,16,19)
InChIKeyQEKICKLZXFJGIC-UHFFFAOYSA-N
XLogP0.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide?
The IUPAC name of N-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide (CID 129076723) is N-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide.
What is the SMILES notation for N-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide?
The canonical SMILES for N-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide is CSC(C)C(=O)NCCN1CCN(CCC(C)C)C(=O)C1=O.
What is the InChIKey of N-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide?
The InChIKey is QEKICKLZXFJGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3S/c1-11(2)5-7-17-9-10-18(15(21)14(17)20)8-6-16-13(19)12(3)22-4/h11-12H,5-10H2,1-4H3,(H,16,19).
What are the key properties of N-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide?
N-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide has a molecular weight of 329.47 g/mol, XLogP of 0.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-methylbutyl)-2,3-dioxopiperazin-1-yl]ethyl]-2-methylsulfanylpropanamide is sourced from PubChem (CID 129076723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).