2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid

C13H20N2O2S — CID 84752426

IUPAC2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid
SMILESCN1CCN(C(C)(Cc2ccsc2)C(=O)O)CC1
InChIInChI=1S/C13H20N2O2S/c1-13(12(16)17,9-11-3-8-18-10-11)15-6-4-14(2)5-7-15/h3,8,10H,4-7,9H2,1-2H3,(H,16,17)
InChIKeyXJNBEQWQAVAJJC-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.38
Rot. Bonds4

About 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid

2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid (PubChem CID 84752426) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid
PubChem CID84752426
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid
SMILESCN1CCN(C(C)(Cc2ccsc2)C(=O)O)CC1
InChIInChI=1S/C13H20N2O2S/c1-13(12(16)17,9-11-3-8-18-10-11)15-6-4-14(2)5-7-15/h3,8,10H,4-7,9H2,1-2H3,(H,16,17)
InChIKeyXJNBEQWQAVAJJC-UHFFFAOYSA-N
XLogP1.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethyl-2-(thiophen-3-ylmethyl)butanoic acid
CID 83148678
3-(4-hydroxyphenyl)-2-methyl-2-morpholin-4-ylpropanoic acid
CID 84752469
2-(diethylamino)-2-methyl-3-thiophen-3-ylpropanoic acid
CID 84752460
2-methyl-3-phenyl-2-piperazin-1-ylpropanoic acid
CID 82239792
3-(4-ethylphenyl)-2-methyl-2-morpholin-4-ylpropanoic acid
CID 84752467
methyl (2R)-2-amino-2-methyl-3-thiophen-3-ylpropanoate
CID 164676208
2-amino-2-methyl-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 60937727
2-methyl-2-[5-(thiophen-3-ylmethyl)tetrazol-1-yl]propanoic acid
CID 66041995
ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate
CID 176838352
2-(aziridin-1-yl)-3-hydroxy-2-methylpropanoic acid
CID 150543821
2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 114832067
2-methyl-2-piperidin-1-yl-1-thiophen-3-ylbutan-1-one
CID 79065877

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid?
The IUPAC name of 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid (CID 84752426) is 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid is CN1CCN(C(C)(Cc2ccsc2)C(=O)O)CC1.
What is the InChIKey of 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid?
The InChIKey is XJNBEQWQAVAJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(12(16)17,9-11-3-8-18-10-11)15-6-4-14(2)5-7-15/h3,8,10H,4-7,9H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid?
2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid has a molecular weight of 268.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 84752426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).