4-(2-oxo-2-piperazin-1-ylethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid

C13H19N3O3S — CID 69476042

IUPAC4-(2-oxo-2-piperazin-1-ylethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(CC(=O)N2CCNCC2)c(C(=O)O)s1
InChIInChI=1S/C13H19N3O3S/c1-8(2)12-15-9(11(20-12)13(18)19)7-10(17)16-5-3-14-4-6-16/h8,14H,3-7H2,1-2H3,(H,18,19)
InChIKeyVVJIZKRLAUKTAE-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.94
Rot. Bonds4

About 4-(2-oxo-2-piperazin-1-ylethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid

4-(2-oxo-2-piperazin-1-ylethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 69476042) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-(2-oxo-2-piperazin-1-ylethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-oxo-2-piperazin-1-ylethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID69476042
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-(2-oxo-2-piperazin-1-ylethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(CC(=O)N2CCNCC2)c(C(=O)O)s1
InChIInChI=1S/C13H19N3O3S/c1-8(2)12-15-9(11(20-12)13(18)19)7-10(17)16-5-3-14-4-6-16/h8,14H,3-7H2,1-2H3,(H,18,19)
InChIKeyVVJIZKRLAUKTAE-UHFFFAOYSA-N
XLogP0.94
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-2-piperazin-1-ylethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-oxo-2-piperazin-1-ylethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 69476042) is 4-(2-oxo-2-piperazin-1-ylethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-oxo-2-piperazin-1-ylethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-oxo-2-piperazin-1-ylethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(CC(=O)N2CCNCC2)c(C(=O)O)s1.
What is the InChIKey of 4-(2-oxo-2-piperazin-1-ylethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is VVJIZKRLAUKTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-8(2)12-15-9(11(20-12)13(18)19)7-10(17)16-5-3-14-4-6-16/h8,14H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 4-(2-oxo-2-piperazin-1-ylethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
4-(2-oxo-2-piperazin-1-ylethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-2-piperazin-1-ylethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69476042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).