2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid

C11H20N2O3S — CID 104569935

IUPAC2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
SMILESCCC1CN(C(=O)CSCC(=O)O)CCN1C
InChIInChI=1S/C11H20N2O3S/c1-3-9-6-13(5-4-12(9)2)10(14)7-17-8-11(15)16/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyLJRUOSBOHXABEW-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.36
Rot. Bonds5

About 2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid

2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569935) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
PubChem CID104569935
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
SMILESCCC1CN(C(=O)CSCC(=O)O)CCN1C
InChIInChI=1S/C11H20N2O3S/c1-3-9-6-13(5-4-12(9)2)10(14)7-17-8-11(15)16/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyLJRUOSBOHXABEW-UHFFFAOYSA-N
XLogP0.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114898444
3-amino-1-(3-ethyl-4-methylpiperazin-1-yl)-2,2-dimethylpropan-1-one
CID 63610949
2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid
CID 114543531
(2R)-2-amino-1-(3-ethyl-4-methylpiperazin-1-yl)propan-1-one
CID 78946636
5-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 63621909
ethyl 2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoacetate
CID 63615548
(2R)-2-amino-1-(3-ethyl-4-methylpiperazin-1-yl)butan-1-one
CID 79023529
2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid
CID 120550851
3-(3-ethyl-4-methylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836583
2-(3-ethyl-4-methylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103978778
2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 106668266
2-(1,4-diazepan-1-yl)-1-(3-ethyl-4-methylpiperazin-1-yl)ethanone
CID 63635976

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid (CID 104569935) is 2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid is CCC1CN(C(=O)CSCC(=O)O)CCN1C.
What is the InChIKey of 2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is LJRUOSBOHXABEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-3-9-6-13(5-4-12(9)2)10(14)7-17-8-11(15)16/h9H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid?
2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 260.36 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).