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

C13H14N4O3S — CID 114325328

IUPAC2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
SMILESO=C(NCCc1cscn1)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H14N4O3S/c18-12(19)9-1-3-14-11(5-9)6-16-13(20)15-4-2-10-7-21-8-17-10/h1,3,5,7-8H,2,4,6H2,(H,18,19)(H2,15,16,20)
InChIKeyOAJBBBQJMZWWMT-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.28
Rot. Bonds6

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

2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid (PubChem CID 114325328) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
PubChem CID114325328
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
SMILESO=C(NCCc1cscn1)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H14N4O3S/c18-12(19)9-1-3-14-11(5-9)6-16-13(20)15-4-2-10-7-21-8-17-10/h1,3,5,7-8H,2,4,6H2,(H,18,19)(H2,15,16,20)
InChIKeyOAJBBBQJMZWWMT-UHFFFAOYSA-N
XLogP1.28
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 106403853
2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325097
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325404
2-methyl-5-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]furan-3-carboxylic acid
CID 63824877
4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
CID 63825750
2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325207
2-[(1,2-oxazol-5-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 106421045
2-[(furan-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325057
(2S)-2-hydroxy-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 107840016
4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
CID 63825574
2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277661

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid (CID 114325328) is 2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid is O=C(NCCc1cscn1)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid?
The InChIKey is OAJBBBQJMZWWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c18-12(19)9-1-3-14-11(5-9)6-16-13(20)15-4-2-10-7-21-8-17-10/h1,3,5,7-8H,2,4,6H2,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid?
2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid has a molecular weight of 306.35 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114325328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).