5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid

C12H17N3O3S — CID 106697550

IUPAC5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N2CCN(C)C(C)C2)nc1C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-7-6-15(5-4-14(7)3)12-13-9(11(17)18)10(19-12)8(2)16/h7H,4-6H2,1-3H3,(H,17,18)
InChIKeyIMZUXSPDRJIHSI-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.18
Rot. Bonds3

About 5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid

5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 106697550) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID106697550
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N2CCN(C)C(C)C2)nc1C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-7-6-15(5-4-14(7)3)12-13-9(11(17)18)10(19-12)8(2)16/h7H,4-6H2,1-3H3,(H,17,18)
InChIKeyIMZUXSPDRJIHSI-UHFFFAOYSA-N
XLogP1.18
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697602
5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697125
2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393192
5-acetyl-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697493
5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid
CID 106698166
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-acetyl-1,3-thiazole-4-carboxylic acid
CID 106698177
methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 106697758
[2-(3,4-dimethylpiperazin-1-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol
CID 107511051
methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate
CID 106697593
2-(3-ethyl-4-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63619690
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 79937420
4-chloro-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole
CID 83155623

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid (CID 106697550) is 5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(N2CCN(C)C(C)C2)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is IMZUXSPDRJIHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7-6-15(5-4-14(7)3)12-13-9(11(17)18)10(19-12)8(2)16/h7H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).