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

C12H13N3O2S — CID 43664654

IUPAC4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCN(Cc1ccncc1)Cc1csc(C(=O)O)n1
InChIInChI=1S/C12H13N3O2S/c1-15(6-9-2-4-13-5-3-9)7-10-8-18-11(14-10)12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyCQZNQYOUHYWFNS-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.87
Rot. Bonds5

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

4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 43664654) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID43664654
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCN(Cc1ccncc1)Cc1csc(C(=O)O)n1
InChIInChI=1S/C12H13N3O2S/c1-15(6-9-2-4-13-5-3-9)7-10-8-18-11(14-10)12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyCQZNQYOUHYWFNS-UHFFFAOYSA-N
XLogP1.87
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 43664653
4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 63632139
4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 61442086
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
N-methyl-N-[[6-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-1-pyridin-4-ylmethanamine
CID 137379420
4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 63711703
5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid
CID 43564388
4-[[methyl-(2-methylcyclohexyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 55005181
2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 39160003
2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid
CID 107119366
6-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyridine-2-carbohydrazide
CID 106909075
3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 63068120

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 43664654) is 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is CN(Cc1ccncc1)Cc1csc(C(=O)O)n1.
What is the InChIKey of 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is CQZNQYOUHYWFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-15(6-9-2-4-13-5-3-9)7-10-8-18-11(14-10)12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43664654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).