2-[1-[1-(3-methylthiophen-2-yl)ethyl]-3-oxopiperazin-2-yl]acetic acid

C13H18N2O3S — CID 65071163

IUPAC2-[1-[1-(3-methylthiophen-2-yl)ethyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCc1ccsc1C(C)N1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C13H18N2O3S/c1-8-3-6-19-12(8)9(2)15-5-4-14-13(18)10(15)7-11(16)17/h3,6,9-10H,4-5,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyFJOWYMOSXRNDGJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.39
Rot. Bonds4

About 2-[1-[1-(3-methylthiophen-2-yl)ethyl]-3-oxopiperazin-2-yl]acetic acid

2-[1-[1-(3-methylthiophen-2-yl)ethyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 65071163) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[1-[1-(3-methylthiophen-2-yl)ethyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(3-methylthiophen-2-yl)ethyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID65071163
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-[1-[1-(3-methylthiophen-2-yl)ethyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCc1ccsc1C(C)N1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C13H18N2O3S/c1-8-3-6-19-12(8)9(2)15-5-4-14-13(18)10(15)7-11(16)17/h3,6,9-10H,4-5,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyFJOWYMOSXRNDGJ-UHFFFAOYSA-N
XLogP1.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071303
2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071356
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 952252
2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid
CID 65062707
2-(2-ethyl-3-oxopiperazin-1-yl)propanoic acid
CID 63602723
2-(3-oxo-1-propan-2-ylpiperazin-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]acetamide
CID 50973484
2-(3-oxo-1-thieno[3,2-d]pyrimidin-4-ylpiperazin-2-yl)acetic acid
CID 62032967
methyl-[(3-methylthiophen-2-yl)methyl]-[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium
CID 8804576
N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[(2R)-3-oxo-1-propan-2-ylpiperazin-2-yl]acetamide
CID 125174351
2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 25381744
3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid
CID 81046465
2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid
CID 81273949

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-methylthiophen-2-yl)ethyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[1-(3-methylthiophen-2-yl)ethyl]-3-oxopiperazin-2-yl]acetic acid (CID 65071163) is 2-[1-[1-(3-methylthiophen-2-yl)ethyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(3-methylthiophen-2-yl)ethyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(3-methylthiophen-2-yl)ethyl]-3-oxopiperazin-2-yl]acetic acid is Cc1ccsc1C(C)N1CCNC(=O)C1CC(=O)O.
What is the InChIKey of 2-[1-[1-(3-methylthiophen-2-yl)ethyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is FJOWYMOSXRNDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-3-6-19-12(8)9(2)15-5-4-14-13(18)10(15)7-11(16)17/h3,6,9-10H,4-5,7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[1-[1-(3-methylthiophen-2-yl)ethyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[1-(3-methylthiophen-2-yl)ethyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 282.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-methylthiophen-2-yl)ethyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 65071163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).