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

C13H19N3O3S — CID 106697602

IUPAC5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCCN1CCN(c2nc(C(=O)O)c(C(C)=O)s2)CC1C
InChIInChI=1S/C13H19N3O3S/c1-4-15-5-6-16(7-8(15)2)13-14-10(12(18)19)11(20-13)9(3)17/h8H,4-7H2,1-3H3,(H,18,19)
InChIKeyNSKXJYOMIXVLFN-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.57
Rot. Bonds4

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

5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 106697602) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID106697602
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCCN1CCN(c2nc(C(=O)O)c(C(C)=O)s2)CC1C
InChIInChI=1S/C13H19N3O3S/c1-4-15-5-6-16(7-8(15)2)13-14-10(12(18)19)11(20-13)9(3)17/h8H,4-7H2,1-3H3,(H,18,19)
InChIKeyNSKXJYOMIXVLFN-UHFFFAOYSA-N
XLogP1.57
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697550
5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697125
5-acetyl-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697493
2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde
CID 63621380
N-[[2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 55215655
5-acetyl-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylic acid
CID 106698166
2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole
CID 64622454
methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 106697758
ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
CID 107377816
methyl 2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 113307122
N-[[2-(4-ethyl-3-methylpiperazin-1-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 107510387
5-(4-ethyl-3-methylpiperazin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 63620885

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid (CID 106697602) is 5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid is CCN1CCN(c2nc(C(=O)O)c(C(C)=O)s2)CC1C.
What is the InChIKey of 5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is NSKXJYOMIXVLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-4-15-5-6-16(7-8(15)2)13-14-10(12(18)19)11(20-13)9(3)17/h8H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).