2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

C12H13N3O2S — CID 66372612

IUPAC2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cnccc1NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H13N3O2S/c1-8-6-13-4-2-9(8)14-5-3-11-15-10(7-18-11)12(16)17/h2,4,6-7H,3,5H2,1H3,(H,13,14)(H,16,17)
InChIKeySVANNIWZKJJKJN-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.20
Rot. Bonds5

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

2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66372612) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66372612
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cnccc1NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H13N3O2S/c1-8-6-13-4-2-9(8)14-5-3-11-15-10(7-18-11)12(16)17/h2,4,6-7H,3,5H2,1H3,(H,13,14)(H,16,17)
InChIKeySVANNIWZKJJKJN-UHFFFAOYSA-N
XLogP2.20
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380116
4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81244563
2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373769
2-[2-(2-carbamoylanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373956
2-[2-[(3-fluoropyridine-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375227
2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375396
2-[2-(pyridine-3-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373470
2-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372427
2-[2-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373952
2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82295816
2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 115354779
2-[2-[(2-carbamoyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373373

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66372612) is 2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is Cc1cnccc1NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SVANNIWZKJJKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-6-13-4-2-9(8)14-5-3-11-15-10(7-18-11)12(16)17/h2,4,6-7H,3,5H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66372612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).