2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid

C12H19N3O2S — CID 113369888

IUPAC2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCN1CCN(c2nc(C(C)(C)C(=O)O)cs2)CC1
InChIInChI=1S/C12H19N3O2S/c1-12(2,10(16)17)9-8-18-11(13-9)15-6-4-14(3)5-7-15/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeySRPFMEXMSHTDKH-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.26
Rot. Bonds3

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

2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 113369888) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID113369888
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCN1CCN(c2nc(C(C)(C)C(=O)O)cs2)CC1
InChIInChI=1S/C12H19N3O2S/c1-12(2,10(16)17)9-8-18-11(13-9)15-6-4-14(3)5-7-15/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeySRPFMEXMSHTDKH-UHFFFAOYSA-N
XLogP1.26
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 112752462
2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propan-2-ol
CID 82514922
2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369962
2-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 116889189
2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568075
2-methyl-2-[2-(3-methylmorpholin-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 113369909
2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 62757081
2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carbohydrazide
CID 67450642
2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568443
2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid
CID 69193587
2-piperidin-1-yl-4-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)propan-2-yl]-1,3-thiazole
CID 27060618
[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174933563

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid (CID 113369888) is 2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid is CN1CCN(c2nc(C(C)(C)C(=O)O)cs2)CC1.
What is the InChIKey of 2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is SRPFMEXMSHTDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(2,10(16)17)9-8-18-11(13-9)15-6-4-14(3)5-7-15/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid?
2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 269.37 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 113369888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).