2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid

C13H21N3O2S — CID 80576803

IUPAC2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCCC(C)N1CCN(c2nc(CC(=O)O)cs2)CC1
InChIInChI=1S/C13H21N3O2S/c1-3-10(2)15-4-6-16(7-5-15)13-14-11(9-19-13)8-12(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyXHWIFULEDCDWDB-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.69
Rot. Bonds5

About 2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid

2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 80576803) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid
PubChem CID80576803
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCCC(C)N1CCN(c2nc(CC(=O)O)cs2)CC1
InChIInChI=1S/C13H21N3O2S/c1-3-10(2)15-4-6-16(7-5-15)13-14-11(9-19-13)8-12(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyXHWIFULEDCDWDB-UHFFFAOYSA-N
XLogP1.69
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 107040319
2-(2-thiomorpholin-4-yl-1,3-thiazol-4-yl)acetic acid
CID 80575369
2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid
CID 80576750
1-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 64543572
2-[2-(3,5-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80575566
2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62775464
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 62773649
2-[2-(3-ethoxypiperidin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80575700
1-(4-butan-2-ylpiperazin-1-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethanone
CID 154784489
2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 62757081
2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 16793348
ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574155

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid (CID 80576803) is 2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid is CCC(C)N1CCN(c2nc(CC(=O)O)cs2)CC1.
What is the InChIKey of 2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is XHWIFULEDCDWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-10(2)15-4-6-16(7-5-15)13-14-11(9-19-13)8-12(17)18/h9-10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 283.40 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80576803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).