2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid

C12H19N3O2S — CID 62775464

IUPAC2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCCC(C)N1CCN(c2ncc(C(=O)O)s2)CC1
InChIInChI=1S/C12H19N3O2S/c1-3-9(2)14-4-6-15(7-5-14)12-13-8-10(18-12)11(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyUEHUKKSBGQHMNV-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.76
Rot. Bonds4

About 2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid

2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 62775464) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID62775464
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCCC(C)N1CCN(c2ncc(C(=O)O)s2)CC1
InChIInChI=1S/C12H19N3O2S/c1-3-9(2)14-4-6-15(7-5-14)12-13-8-10(18-12)11(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyUEHUKKSBGQHMNV-UHFFFAOYSA-N
XLogP1.76
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]methanol
CID 55116778
N-[1-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 62776879
2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80576803
2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 71208672
2-[4-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 71208660
2-[4-(dimethylamino)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 62752950
2-(3-ethylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62752952
1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 55116728
[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]methanol
CID 62754360
2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid
CID 62968494
1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethanone
CID 62756912
2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 90969521

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid (CID 62775464) is 2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid is CCC(C)N1CCN(c2ncc(C(=O)O)s2)CC1.
What is the InChIKey of 2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is UEHUKKSBGQHMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-3-9(2)14-4-6-15(7-5-14)12-13-8-10(18-12)11(16)17/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?
2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62775464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).