2-[1-[(3-oxo-4-propylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H16N4O3S — CID 66375283

IUPAC2-[1-[(3-oxo-4-propylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCn1ccnc(NC(C)c2nc(C(=O)O)cs2)c1=O
InChIInChI=1S/C13H16N4O3S/c1-3-5-17-6-4-14-10(12(17)18)15-8(2)11-16-9(7-21-11)13(19)20/h4,6-8H,3,5H2,1-2H3,(H,14,15)(H,19,20)
InChIKeyAPDYATUCJMTWGA-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.98
Rot. Bonds6

About 2-[1-[(3-oxo-4-propylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[(3-oxo-4-propylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66375283) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[1-[(3-oxo-4-propylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(3-oxo-4-propylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66375283
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-[1-[(3-oxo-4-propylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCn1ccnc(NC(C)c2nc(C(=O)O)cs2)c1=O
InChIInChI=1S/C13H16N4O3S/c1-3-5-17-6-4-14-10(12(17)18)15-8(2)11-16-9(7-21-11)13(19)20/h4,6-8H,3,5H2,1-2H3,(H,14,15)(H,19,20)
InChIKeyAPDYATUCJMTWGA-UHFFFAOYSA-N
XLogP1.98
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-oxo-4-propylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(3-oxo-4-propylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66375283) is 2-[1-[(3-oxo-4-propylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(3-oxo-4-propylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(3-oxo-4-propylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is CCCn1ccnc(NC(C)c2nc(C(=O)O)cs2)c1=O.
What is the InChIKey of 2-[1-[(3-oxo-4-propylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is APDYATUCJMTWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-3-5-17-6-4-14-10(12(17)18)15-8(2)11-16-9(7-21-11)13(19)20/h4,6-8H,3,5H2,1-2H3,(H,14,15)(H,19,20).
What are the key properties of 2-[1-[(3-oxo-4-propylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(3-oxo-4-propylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-oxo-4-propylpyrazin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66375283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).