2-[[methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid

C18H17N3O2S — CID 50968195

IUPAC2-[[methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid
SMILESCN(Cc1csc(-c2ccccc2)n1)Cc1ncccc1C(=O)O
InChIInChI=1S/C18H17N3O2S/c1-21(11-16-15(18(22)23)8-5-9-19-16)10-14-12-24-17(20-14)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,22,23)
InChIKeyCTBJTHNZWPOPAW-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.54
Rot. Bonds6

About 2-[[methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid

2-[[methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid (PubChem CID 50968195) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[[methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid
PubChem CID50968195
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-[[methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid
SMILESCN(Cc1csc(-c2ccccc2)n1)Cc1ncccc1C(=O)O
InChIInChI=1S/C18H17N3O2S/c1-21(11-16-15(18(22)23)8-5-9-19-16)10-14-12-24-17(20-14)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,22,23)
InChIKeyCTBJTHNZWPOPAW-UHFFFAOYSA-N
XLogP3.54
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Pyridyl)-4-methylthiazole-5-carboxylic acid
CID 214841
4-Phenyl-2-(4-pyridyl)thiazole-5-carboxylic acid
CID 73012807
6-Methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 2795963
2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
2-(4-Pyridyl)-4-methylthiazole-5-carboxylic acid
CID 1483713
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779
2-(2-Azanyl-1,3-Thiazol-4-Yl)pyridine-4-Carboxylic Acid
CID 96607511
2-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 2471366
2-{[2,5-Dioxo-1-(1-phenylethyl)-3-pyrrolidinyl]thio}nicotinic acid
CID 2976313
2-[(2-Oxo-2-phenylethyl)thio]nicotinic acid
CID 2046224
4-Methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
CID 2763489
2-((4-Methylphenyl)thio)-3-pyridinecarboxylic acid
CID 725031

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid (CID 50968195) is 2-[[methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid is CN(Cc1csc(-c2ccccc2)n1)Cc1ncccc1C(=O)O.
What is the InChIKey of 2-[[methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is CTBJTHNZWPOPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-21(11-16-15(18(22)23)8-5-9-19-16)10-14-12-24-17(20-14)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,22,23).
What are the key properties of 2-[[methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid?
2-[[methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 50968195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).