3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid

C11H15BrN4O3S — CID 61205805

IUPAC3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)Nc2ncc(Br)s2)CC1
InChIInChI=1S/C11H15BrN4O3S/c12-8-7-13-10(20-8)14-11(19)16-5-3-15(4-6-16)2-1-9(17)18/h7H,1-6H2,(H,17,18)(H,13,14,19)
InChIKeyNLPQUGSXRLUEPD-UHFFFAOYSA-N
MW363.24 g/mol
LogP1.53
Rot. Bonds4

About 3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid

3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid (PubChem CID 61205805) has the molecular formula C11H15BrN4O3S and a molecular weight of 363.24 g/mol. Its IUPAC name is 3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid
PubChem CID61205805
Molecular FormulaC11H15BrN4O3S
Molecular Weight363.24 g/mol
Exact Mass362.00
IUPAC Name3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)Nc2ncc(Br)s2)CC1
InChIInChI=1S/C11H15BrN4O3S/c12-8-7-13-10(20-8)14-11(19)16-5-3-15(4-6-16)2-1-9(17)18/h7H,1-6H2,(H,17,18)(H,13,14,19)
InChIKeyNLPQUGSXRLUEPD-UHFFFAOYSA-N
XLogP1.53
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic 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 3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid (CID 61205805) is 3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)Nc2ncc(Br)s2)CC1.
What is the InChIKey of 3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid?
The InChIKey is NLPQUGSXRLUEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O3S/c12-8-7-13-10(20-8)14-11(19)16-5-3-15(4-6-16)2-1-9(17)18/h7H,1-6H2,(H,17,18)(H,13,14,19).
What are the key properties of 3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid?
3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid has a molecular weight of 363.24 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 61205805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).