2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid

C14H22N2O2S — CID 65062707

IUPAC2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid
SMILESCc1ccsc1C(C)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C14H22N2O2S/c1-10-4-9-19-13(10)11(2)15-5-7-16(8-6-15)12(3)14(17)18/h4,9,11-12H,5-8H2,1-3H3,(H,17,18)
InChIKeyMSEBJDUVYAXQAI-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.21
Rot. Bonds4

About 2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid

2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid (PubChem CID 65062707) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid
PubChem CID65062707
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid
SMILESCc1ccsc1C(C)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C14H22N2O2S/c1-10-4-9-19-13(10)11(2)15-5-7-16(8-6-15)12(3)14(17)18/h4,9,11-12H,5-8H2,1-3H3,(H,17,18)
InChIKeyMSEBJDUVYAXQAI-UHFFFAOYSA-N
XLogP2.21
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid
CID 81046465
N-[[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-4-yl]methyl]ethanamine
CID 80551539
2-(3-methylthiophen-2-yl)-2-morpholin-4-yl-1-phenylethanone
CID 175303916
(2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 124512123
(2R)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 28705160
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
(2R)-2-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]propanoic acid
CID 124512132
2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 81127305
1-(3-methylthiophen-2-yl)-1-piperidin-1-ylpropan-2-one
CID 116860088
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid
CID 43101067
N-methyl-1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-amine
CID 63992505
2-(3-methylthiophen-2-yl)butanoic acid
CID 79991313

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid (CID 65062707) is 2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid is Cc1ccsc1C(C)N1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is MSEBJDUVYAXQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10-4-9-19-13(10)11(2)15-5-7-16(8-6-15)12(3)14(17)18/h4,9,11-12H,5-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid?
2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 282.41 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65062707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).