5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid

C13H17N3O3S — CID 107297439

IUPAC5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
SMILESO=C(NCc1ccc(C(=O)O)nc1)NCC1CCSC1
InChIInChI=1S/C13H17N3O3S/c17-12(18)11-2-1-9(5-14-11)6-15-13(19)16-7-10-3-4-20-8-10/h1-2,5,10H,3-4,6-8H2,(H,17,18)(H2,15,16,19)
InChIKeyZMCWRCKJAIBZEM-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.33
Rot. Bonds5

About 5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid

5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid (PubChem CID 107297439) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
PubChem CID107297439
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
SMILESO=C(NCc1ccc(C(=O)O)nc1)NCC1CCSC1
InChIInChI=1S/C13H17N3O3S/c17-12(18)11-2-1-9(5-14-11)6-15-13(19)16-7-10-3-4-20-8-10/h1-2,5,10H,3-4,6-8H2,(H,17,18)(H2,15,16,19)
InChIKeyZMCWRCKJAIBZEM-UHFFFAOYSA-N
XLogP1.33
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(cyclobutylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81096105
5-[[(3-methylcyclopentyl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
CID 107414510
5-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
CID 113464038
5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81095921
5-(thiolan-3-ylmethylcarbamoyl)furan-2-carboxylic acid
CID 107297808
5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 113465161
N-[(6-methyl-3-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107132075
5-[[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81100617
5-[(2-bicyclo[2.2.1]heptanylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81090023
5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81096535
5-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81096284
5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81090020

Frequently Asked Questions

What is the IUPAC name of 5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid (CID 107297439) is 5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid is O=C(NCc1ccc(C(=O)O)nc1)NCC1CCSC1.
What is the InChIKey of 5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
The InChIKey is ZMCWRCKJAIBZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c17-12(18)11-2-1-9(5-14-11)6-15-13(19)16-7-10-3-4-20-8-10/h1-2,5,10H,3-4,6-8H2,(H,17,18)(H2,15,16,19).
What are the key properties of 5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 107297439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).