2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C12H19N3O2S — CID 113305395

IUPAC2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC2CN(C)CCN2C)sc1C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-8-11(12(16)17)18-10(13-8)6-9-7-14(2)4-5-15(9)3/h9H,4-7H2,1-3H3,(H,16,17)
InChIKeyZZVIYZNPUJLUTL-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.94
Rot. Bonds3

About 2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 113305395) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID113305395
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC2CN(C)CCN2C)sc1C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-8-11(12(16)17)18-10(13-8)6-9-7-14(2)4-5-15(9)3/h9H,4-7H2,1-3H3,(H,16,17)
InChIKeyZZVIYZNPUJLUTL-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethyl-4-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63619690
2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154755
[2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanamine
CID 114362262
2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39161143
4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629705
2-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 115415677
4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63630024
2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 103499639
N-[[2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 104841600
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 103979306
2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 114411740
4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 39161129

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 113305395) is 2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CC2CN(C)CCN2C)sc1C(=O)O.
What is the InChIKey of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZZVIYZNPUJLUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8-11(12(16)17)18-10(13-8)6-9-7-14(2)4-5-15(9)3/h9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 113305395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).