2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid

C15H25N3O2S — CID 62311878

IUPAC2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(Cc2csc(C(C)(C)C)n2)CC1
InChIInChI=1S/C15H25N3O2S/c1-11(13(19)20)18-7-5-17(6-8-18)9-12-10-21-14(16-12)15(2,3)4/h10-11H,5-9H2,1-4H3,(H,19,20)
InChIKeyHSLNDLNYTMEBQA-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.03
Rot. Bonds4

About 2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid

2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 62311878) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
PubChem CID62311878
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(Cc2csc(C(C)(C)C)n2)CC1
InChIInChI=1S/C15H25N3O2S/c1-11(13(19)20)18-7-5-17(6-8-18)9-12-10-21-14(16-12)15(2,3)4/h10-11H,5-9H2,1-4H3,(H,19,20)
InChIKeyHSLNDLNYTMEBQA-UHFFFAOYSA-N
XLogP2.03
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol
CID 110931935
3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119857685
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-cyclopropylethanone
CID 166185003
3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982492
6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 122053303
4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119857693
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
CID 78902941
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 119857678
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 78902945
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37377664
3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 61487318
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 62773649

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid (CID 62311878) is 2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(Cc2csc(C(C)(C)C)n2)CC1.
What is the InChIKey of 2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is HSLNDLNYTMEBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-11(13(19)20)18-7-5-17(6-8-18)9-12-10-21-14(16-12)15(2,3)4/h10-11H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid?
2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 311.45 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62311878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).