2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid

C12H19N3O2S — CID 80568443

IUPAC2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)N1CCN(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C12H19N3O2S/c1-12(2,3)15-6-4-14(5-7-15)11-13-9(8-18-11)10(16)17/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyWAHKPJBRYLHGIR-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.76
Rot. Bonds2

About 2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid

2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 80568443) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID80568443
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)N1CCN(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C12H19N3O2S/c1-12(2,3)15-6-4-14(5-7-15)11-13-9(8-18-11)10(16)17/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyWAHKPJBRYLHGIR-UHFFFAOYSA-N
XLogP1.76
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid (CID 80568443) is 2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid is CC(C)(C)N1CCN(c2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is WAHKPJBRYLHGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(2,3)15-6-4-14(5-7-15)11-13-9(8-18-11)10(16)17/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80568443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).