2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid

C11H11N3O2S — CID 80569290

IUPAC2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCN(Cc1cccnc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H11N3O2S/c1-14(6-8-3-2-4-12-5-8)11-13-9(7-17-11)10(15)16/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyNPUVUHRLBNNJDA-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.87
Rot. Bonds4

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

2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 80569290) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID80569290
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCN(Cc1cccnc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H11N3O2S/c1-14(6-8-3-2-4-12-5-8)11-13-9(7-17-11)10(15)16/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyNPUVUHRLBNNJDA-UHFFFAOYSA-N
XLogP1.87
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl(2-pyridin-4-ylethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568996
2-[methyl(pyridin-3-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393553
N-methyl-N-(pyridin-3-ylmethyl)-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine
CID 18967842
4-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
CID 43563540
4-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 43664653
2-(2-pyridin-3-ylethylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696744
2-methyl-6-[methyl(pyridin-3-ylmethyl)carbamoyl]pyridine-3-carboxylic acid
CID 43563869
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid
CID 70845902
2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381322
2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696567
1-[2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]ethanone
CID 64544213
2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381341

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid (CID 80569290) is 2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid is CN(Cc1cccnc1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NPUVUHRLBNNJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-14(6-8-3-2-4-12-5-8)11-13-9(7-17-11)10(15)16/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid?
2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 249.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80569290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).