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

C19H19N3O2S — CID 39160100

IUPAC2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(CCc1ccncc1)Cc1ccccc1-c1nc(C(=O)O)cs1
InChIInChI=1S/C19H19N3O2S/c1-22(11-8-14-6-9-20-10-7-14)12-15-4-2-3-5-16(15)18-21-17(13-25-18)19(23)24/h2-7,9-10,13H,8,11-12H2,1H3,(H,23,24)
InChIKeyNHVGAGJANCGTHS-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.58
Rot. Bonds7

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

2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 39160100) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID39160100
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(CCc1ccncc1)Cc1ccccc1-c1nc(C(=O)O)cs1
InChIInChI=1S/C19H19N3O2S/c1-22(11-8-14-6-9-20-10-7-14)12-15-4-2-3-5-16(15)18-21-17(13-25-18)19(23)24/h2-7,9-10,13H,8,11-12H2,1H3,(H,23,24)
InChIKeyNHVGAGJANCGTHS-UHFFFAOYSA-N
XLogP3.58
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 39160003
2-[methyl(2-pyridin-4-ylethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568996
N-methyl-2-phenyl-N-(pyridin-4-ylmethyl)ethanamine
CID 3817841
N-benzyl-N-methyl-2-pyridin-4-ylethanamine
CID 78793254
N-[[2-(aminomethyl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine
CID 54945558
2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 82135829
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668
2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 94804942
3-[[methyl(2-phenylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 65488572
2-(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 43142306
N'-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzenecarboximidamide
CID 76883735
2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 94805204

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid (CID 39160100) is 2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid is CN(CCc1ccncc1)Cc1ccccc1-c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NHVGAGJANCGTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-22(11-8-14-6-9-20-10-7-14)12-15-4-2-3-5-16(15)18-21-17(13-25-18)19(23)24/h2-7,9-10,13H,8,11-12H2,1H3,(H,23,24).
What are the key properties of 2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 353.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 39160100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).