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

C12H12N4O3S — CID 66381341

IUPAC2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C(=O)NCc1nc(C(=O)O)cs1)c1cccnc1
InChIInChI=1S/C12H12N4O3S/c1-16(8-3-2-4-13-5-8)12(19)14-6-10-15-9(7-20-10)11(17)18/h2-5,7H,6H2,1H3,(H,14,19)(H,17,18)
InChIKeyLYGNNVMZAOPZNG-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.58
Rot. Bonds4

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

2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66381341) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66381341
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C(=O)NCc1nc(C(=O)O)cs1)c1cccnc1
InChIInChI=1S/C12H12N4O3S/c1-16(8-3-2-4-13-5-8)12(19)14-6-10-15-9(7-20-10)11(17)18/h2-5,7H,6H2,1H3,(H,14,19)(H,17,18)
InChIKeyLYGNNVMZAOPZNG-UHFFFAOYSA-N
XLogP1.58
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 79376567
2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381322
2-[(pyridin-3-ylsulfonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379320
2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381125
2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379968
2-[[(3-methylpyridine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379682
2-[2-(pyridine-3-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373470
2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380375
2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380743
2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380116
2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378783
2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381131

Frequently Asked Questions

What is the IUPAC name of 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66381341) is 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CN(C(=O)NCc1nc(C(=O)O)cs1)c1cccnc1.
What is the InChIKey of 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LYGNNVMZAOPZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-16(8-3-2-4-13-5-8)12(19)14-6-10-15-9(7-20-10)11(17)18/h2-5,7H,6H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 292.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66381341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).