2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid

C12H15N3O3S — CID 103064162

IUPAC2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESO=C(NCc1cc(C(=O)O)ccn1)NC1CCSC1
InChIInChI=1S/C12H15N3O3S/c16-11(17)8-1-3-13-10(5-8)6-14-12(18)15-9-2-4-19-7-9/h1,3,5,9H,2,4,6-7H2,(H,16,17)(H2,14,15,18)
InChIKeyYZEHBHNRAPIONY-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.08
Rot. Bonds4

About 2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid

2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid (PubChem CID 103064162) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
PubChem CID103064162
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESO=C(NCc1cc(C(=O)O)ccn1)NC1CCSC1
InChIInChI=1S/C12H15N3O3S/c16-11(17)8-1-3-13-10(5-8)6-14-12(18)15-9-2-4-19-7-9/h1,3,5,9H,2,4,6-7H2,(H,16,17)(H2,14,15,18)
InChIKeyYZEHBHNRAPIONY-UHFFFAOYSA-N
XLogP1.08
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325102
2-[[(4-hydroxycyclohexyl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 104966797
2-[[(3-methylcyclopentyl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114548800
2-[(cyclopropanecarbonylamino)methyl]pyridine-4-carboxylic acid
CID 112532887
2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325398
2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114325338
2-[[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324081
5-[(thiolan-3-ylcarbamoylamino)methyl]furan-2-carboxylic acid
CID 103064031
2-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 83193579
2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325097
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325404

Frequently Asked Questions

What is the IUPAC name of 2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid (CID 103064162) is 2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid is O=C(NCc1cc(C(=O)O)ccn1)NC1CCSC1.
What is the InChIKey of 2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The InChIKey is YZEHBHNRAPIONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c16-11(17)8-1-3-13-10(5-8)6-14-12(18)15-9-2-4-19-7-9/h1,3,5,9H,2,4,6-7H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 103064162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).