2-[2-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid

C12H17N3O3S — CID 39159549

IUPAC2-[2-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCC(=O)N1CCN(Cc2nc(CC(=O)O)cs2)CC1
InChIInChI=1S/C12H17N3O3S/c1-9(16)15-4-2-14(3-5-15)7-11-13-10(8-19-11)6-12(17)18/h8H,2-7H2,1H3,(H,17,18)
InChIKeyWTWOZUNAOMOTKZ-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.43
Rot. Bonds4

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

2-[2-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 39159549) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[2-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID39159549
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[2-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCC(=O)N1CCN(Cc2nc(CC(=O)O)cs2)CC1
InChIInChI=1S/C12H17N3O3S/c1-9(16)15-4-2-14(3-5-15)7-11-13-10(8-19-11)6-12(17)18/h8H,2-7H2,1H3,(H,17,18)
InChIKeyWTWOZUNAOMOTKZ-UHFFFAOYSA-N
XLogP0.43
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid (CID 39159549) is 2-[2-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid is CC(=O)N1CCN(Cc2nc(CC(=O)O)cs2)CC1.
What is the InChIKey of 2-[2-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is WTWOZUNAOMOTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-9(16)15-4-2-14(3-5-15)7-11-13-10(8-19-11)6-12(17)18/h8H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-[2-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 283.35 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 39159549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).