2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H13N3O3S — CID 66375396

IUPAC2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Cc1ccncc1)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H13N3O3S/c17-11(7-9-1-4-14-5-2-9)15-6-3-12-16-10(8-20-12)13(18)19/h1-2,4-5,8H,3,6-7H2,(H,15,17)(H,18,19)
InChIKeyPEEXJYRHFAUNLH-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.14
Rot. Bonds6

About 2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66375396) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66375396
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Cc1ccncc1)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H13N3O3S/c17-11(7-9-1-4-14-5-2-9)15-6-3-12-16-10(8-20-12)13(18)19/h1-2,4-5,8H,3,6-7H2,(H,15,17)(H,18,19)
InChIKeyPEEXJYRHFAUNLH-UHFFFAOYSA-N
XLogP1.14
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82154993
2-[2-(3-aminopropanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374025
2-[2-[(3-fluoropyridine-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375227
2-[2-(pyridine-3-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373470
2-[2-[[2-(cyclohexen-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373690
2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 39160003
2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373116
2-[2-[(4-chlorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373281
2-[2-[[2-(2-methoxyethylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 79291389
2-[2-(1H-pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374654
2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374838
2-(2-aminoethyl)-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120639332

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66375396) is 2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is O=C(Cc1ccncc1)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PEEXJYRHFAUNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c17-11(7-9-1-4-14-5-2-9)15-6-3-12-16-10(8-20-12)13(18)19/h1-2,4-5,8H,3,6-7H2,(H,15,17)(H,18,19).
What are the key properties of 2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66375396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).