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

C13H20N4O3S — CID 62309513

IUPAC2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid
SMILESCc1nc(NC(=O)N2CCN(C(C)C(=O)O)CC2)sc1C
InChIInChI=1S/C13H20N4O3S/c1-8-10(3)21-12(14-8)15-13(20)17-6-4-16(5-7-17)9(2)11(18)19/h9H,4-7H2,1-3H3,(H,18,19)(H,14,15,20)
InChIKeySTUGKKYHPMGONE-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.38
Rot. Bonds3

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

2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid (PubChem CID 62309513) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid
PubChem CID62309513
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid
SMILESCc1nc(NC(=O)N2CCN(C(C)C(=O)O)CC2)sc1C
InChIInChI=1S/C13H20N4O3S/c1-8-10(3)21-12(14-8)15-13(20)17-6-4-16(5-7-17)9(2)11(18)19/h9H,4-7H2,1-3H3,(H,18,19)(H,14,15,20)
InChIKeySTUGKKYHPMGONE-UHFFFAOYSA-N
XLogP1.38
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(4,5-dimethyl-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 2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid (CID 62309513) is 2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid is Cc1nc(NC(=O)N2CCN(C(C)C(=O)O)CC2)sc1C.
What is the InChIKey of 2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid?
The InChIKey is STUGKKYHPMGONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-8-10(3)21-12(14-8)15-13(20)17-6-4-16(5-7-17)9(2)11(18)19/h9H,4-7H2,1-3H3,(H,18,19)(H,14,15,20).
What are the key properties of 2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid?
2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid has a molecular weight of 312.40 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62309513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).