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

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Related Compounds

2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381418
2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 55248602
2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65291094
4-methyl-2-[[(1-methylpyrazol-3-yl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63628855
4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 63629709
2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 55248025
3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid
CID 115427121
2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81079720
4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 63833751
3-imidazol-1-yl-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 61000051
4-methyl-2-[(1,3-thiazole-5-carbonylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 114030962
2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629186

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).