2-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid

C13H19N3O3S — CID 39159875

IUPAC2-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid
SMILESCC(=O)N1CCN(CCc2nc(CC(=O)O)cs2)CC1
InChIInChI=1S/C13H19N3O3S/c1-10(17)16-6-4-15(5-7-16)3-2-12-14-11(9-20-12)8-13(18)19/h9H,2-8H2,1H3,(H,18,19)
InChIKeyMXOUGQAIVZVBKV-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.48
Rot. Bonds5

About 2-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 39159875) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID39159875
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid
SMILESCC(=O)N1CCN(CCc2nc(CC(=O)O)cs2)CC1
InChIInChI=1S/C13H19N3O3S/c1-10(17)16-6-4-15(5-7-16)3-2-12-14-11(9-20-12)8-13(18)19/h9H,2-8H2,1H3,(H,18,19)
InChIKeyMXOUGQAIVZVBKV-UHFFFAOYSA-N
XLogP0.48
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid (CID 39159875) is 2-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid is CC(=O)N1CCN(CCc2nc(CC(=O)O)cs2)CC1.
What is the InChIKey of 2-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is MXOUGQAIVZVBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-10(17)16-6-4-15(5-7-16)3-2-12-14-11(9-20-12)8-13(18)19/h9H,2-8H2,1H3,(H,18,19).
What are the key properties of 2-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 39159875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).