5-methyl-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid

C12H17N3O3S — CID 113307305

IUPAC5-methyl-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(N2CCN(C)C(=O)C2(C)C)nc1C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-7-8(9(16)17)13-11(19-7)15-6-5-14(4)10(18)12(15,2)3/h5-6H2,1-4H3,(H,16,17)
InChIKeyPXUBJUDTMJULJC-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.21
Rot. Bonds2

About 5-methyl-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid

5-methyl-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 113307305) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-methyl-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID113307305
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name5-methyl-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(N2CCN(C)C(=O)C2(C)C)nc1C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-7-8(9(16)17)13-11(19-7)15-6-5-14(4)10(18)12(15,2)3/h5-6H2,1-4H3,(H,16,17)
InChIKeyPXUBJUDTMJULJC-UHFFFAOYSA-N
XLogP1.21
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid (CID 113307305) is 5-methyl-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid is Cc1sc(N2CCN(C)C(=O)C2(C)C)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is PXUBJUDTMJULJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7-8(9(16)17)13-11(19-7)15-6-5-14(4)10(18)12(15,2)3/h5-6H2,1-4H3,(H,16,17).
What are the key properties of 5-methyl-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
5-methyl-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 113307305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).