2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperazin-1-yl]acetic acid

C12H17N3O4S — CID 43521320

IUPAC2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperazin-1-yl]acetic acid
SMILESCc1csc(=O)n1CC(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C12H17N3O4S/c1-9-8-20-12(19)15(9)6-10(16)14-4-2-13(3-5-14)7-11(17)18/h8H,2-7H2,1H3,(H,17,18)
InChIKeyLPQSTTKEVBYHNK-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.55
Rot. Bonds4

About 2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperazin-1-yl]acetic acid

2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperazin-1-yl]acetic acid (PubChem CID 43521320) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperazin-1-yl]acetic acid
PubChem CID43521320
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperazin-1-yl]acetic acid
SMILESCc1csc(=O)n1CC(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C12H17N3O4S/c1-9-8-20-12(19)15(9)6-10(16)14-4-2-13(3-5-14)7-11(17)18/h8H,2-7H2,1H3,(H,17,18)
InChIKeyLPQSTTKEVBYHNK-UHFFFAOYSA-N
XLogP-0.55
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperazin-1-yl]acetic acid (CID 43521320) is 2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperazin-1-yl]acetic acid is Cc1csc(=O)n1CC(=O)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperazin-1-yl]acetic acid?
The InChIKey is LPQSTTKEVBYHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-9-8-20-12(19)15(9)6-10(16)14-4-2-13(3-5-14)7-11(17)18/h8H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperazin-1-yl]acetic acid?
2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperazin-1-yl]acetic acid has a molecular weight of 299.35 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).