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

C13H15N3O2S — CID 39160003

IUPAC2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(CCc1ccncc1)Cc1nc(C(=O)O)cs1
InChIInChI=1S/C13H15N3O2S/c1-16(7-4-10-2-5-14-6-3-10)8-12-15-11(9-19-12)13(17)18/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,18)
InChIKeyMFUVKLRYJWNIJI-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.91
Rot. Bonds6

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

2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 39160003) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID39160003
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(CCc1ccncc1)Cc1nc(C(=O)O)cs1
InChIInChI=1S/C13H15N3O2S/c1-16(7-4-10-2-5-14-6-3-10)8-12-15-11(9-19-12)13(17)18/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,18)
InChIKeyMFUVKLRYJWNIJI-UHFFFAOYSA-N
XLogP1.91
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.91
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-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 39160100
2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375396
6-[methyl(2-pyridin-4-ylethyl)amino]pyridazine-3-carboxylic acid
CID 54944199
2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 154733976
2-[[(3,5-dimethoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 70348286
2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 39159949
2-[2-(4-ethylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82302250
N-methyl-2-phenyl-N-(pyridin-4-ylmethyl)ethanamine
CID 3817841
N-benzyl-N-methyl-2-pyridin-4-ylethanamine
CID 78793254
3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918686
2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82303210

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 39160003) is 2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is CN(CCc1ccncc1)Cc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MFUVKLRYJWNIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-16(7-4-10-2-5-14-6-3-10)8-12-15-11(9-19-12)13(17)18/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 39160003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).