2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C12H14N4O3S — CID 63628813

IUPAC2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CCn2ccnc2)sc1C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-8-11(12(18)19)20-10(15-8)6-14-9(17)2-4-16-5-3-13-7-16/h3,5,7H,2,4,6H2,1H3,(H,14,17)(H,18,19)
InChIKeyAVGQNJHUOVAMTD-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.05
Rot. Bonds6

About 2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63628813) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63628813
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CCn2ccnc2)sc1C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-8-11(12(18)19)20-10(15-8)6-14-9(17)2-4-16-5-3-13-7-16/h3,5,7H,2,4,6H2,1H3,(H,14,17)(H,18,19)
InChIKeyAVGQNJHUOVAMTD-UHFFFAOYSA-N
XLogP1.05
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic 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-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63628813) is 2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)CCn2ccnc2)sc1C(=O)O.
What is the InChIKey of 2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is AVGQNJHUOVAMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-8-11(12(18)19)20-10(15-8)6-14-9(17)2-4-16-5-3-13-7-16/h3,5,7H,2,4,6H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63628813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).