2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid

C12H13N5O4 — CID 106403853

IUPAC2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
SMILESO=C(NCCc1ncno1)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H13N5O4/c18-11(19)8-1-3-13-9(5-8)6-15-12(20)14-4-2-10-16-7-17-21-10/h1,3,5,7H,2,4,6H2,(H,18,19)(H2,14,15,20)
InChIKeyPVBWXAWWLDMXIV-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.20
Rot. Bonds6

About 2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid

2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid (PubChem CID 106403853) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
PubChem CID106403853
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
SMILESO=C(NCCc1ncno1)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H13N5O4/c18-11(19)8-1-3-13-9(5-8)6-15-12(20)14-4-2-10-16-7-17-21-10/h1,3,5,7H,2,4,6H2,(H,18,19)(H2,14,15,20)
InChIKeyPVBWXAWWLDMXIV-UHFFFAOYSA-N
XLogP0.20
TPSA130.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid
CID 106403730
2-[(1,2-oxazol-5-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 106421045
2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]pyridine-4-carboxylic acid
CID 106400845
2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325328
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325404
4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106404110
2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
2-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325221
2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325097
2-[(furan-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325057
2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325207
1-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea
CID 103743952

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid (CID 106403853) is 2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid is O=C(NCCc1ncno1)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid?
The InChIKey is PVBWXAWWLDMXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c18-11(19)8-1-3-13-9(5-8)6-15-12(20)14-4-2-10-16-7-17-21-10/h1,3,5,7H,2,4,6H2,(H,18,19)(H2,14,15,20).
What are the key properties of 2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid?
2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 106403853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).