2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid

C12H21N3O3S — CID 106430579

IUPAC2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid
SMILESC=CCSCCNC(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C12H21N3O3S/c1-2-8-19-9-3-13-12(18)15-6-4-14(5-7-15)10-11(16)17/h2H,1,3-10H2,(H,13,18)(H,16,17)
InChIKeyKKHOGBITKNBXFG-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.32
Rot. Bonds7

About 2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid

2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid (PubChem CID 106430579) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid
PubChem CID106430579
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid
SMILESC=CCSCCNC(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C12H21N3O3S/c1-2-8-19-9-3-13-12(18)15-6-4-14(5-7-15)10-11(16)17/h2H,1,3-10H2,(H,13,18)(H,16,17)
InChIKeyKKHOGBITKNBXFG-UHFFFAOYSA-N
XLogP0.32
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-(2-acetamidoethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61201886
2-[4-(2-ethylsulfinylethylcarbamoyl)piperazin-1-yl]acetic acid
CID 113495107
2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 106430852
2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 63959422
2-[4-(2-cyclopentylethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61205575
2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid
CID 107856024
N-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 75421888
2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
2-[4-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 79360162
2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823777
2-[4-[2-(dimethylsulfamoyl)ethylcarbamoyl]piperazin-1-yl]acetic acid
CID 106341217
2-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]acetic acid
CID 83019678

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid (CID 106430579) is 2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid is C=CCSCCNC(=O)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid?
The InChIKey is KKHOGBITKNBXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-2-8-19-9-3-13-12(18)15-6-4-14(5-7-15)10-11(16)17/h2H,1,3-10H2,(H,13,18)(H,16,17).
What are the key properties of 2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid?
2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid has a molecular weight of 287.38 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 106430579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).