4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

C13H21N3O2S — CID 62773649

IUPAC4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCC(C)N1CCN(Cc2csc(C(=O)O)n2)CC1
InChIInChI=1S/C13H21N3O2S/c1-3-10(2)16-6-4-15(5-7-16)8-11-9-19-12(14-11)13(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyMPUACQRGKKLHHF-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.76
Rot. Bonds5

About 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 62773649) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID62773649
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCC(C)N1CCN(Cc2csc(C(=O)O)n2)CC1
InChIInChI=1S/C13H21N3O2S/c1-3-10(2)16-6-4-15(5-7-16)8-11-9-19-12(14-11)13(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyMPUACQRGKKLHHF-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azetidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
CID 130547609
4-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 55033011
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80576803
2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 62311878
6-[(4-butan-2-ylpiperazin-1-yl)methyl]pyridine-2-carbohydrazide
CID 106909093
4-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 103535120
4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-amine
CID 65484466
4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 64598386
4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 104511155
4-(pyrazol-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
CID 43664440
3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 61487318

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (CID 62773649) is 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is CCC(C)N1CCN(Cc2csc(C(=O)O)n2)CC1.
What is the InChIKey of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is MPUACQRGKKLHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-10(2)16-6-4-15(5-7-16)8-11-9-19-12(14-11)13(17)18/h9-10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 283.40 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 62773649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).