4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid

C13H16N2O4S — CID 115291568

IUPAC4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid
SMILESO=C(CSc1ccncc1)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H16N2O4S/c16-11(9-20-10-1-5-14-6-2-10)15-13(12(17)18)3-7-19-8-4-13/h1-2,5-6H,3-4,7-9H2,(H,15,16)(H,17,18)
InChIKeyBHKZXYPAYVJZOE-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.92
Rot. Bonds5

About 4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid

4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid (PubChem CID 115291568) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid
PubChem CID115291568
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid
SMILESO=C(CSc1ccncc1)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H16N2O4S/c16-11(9-20-10-1-5-14-6-2-10)15-13(12(17)18)3-7-19-8-4-13/h1-2,5-6H,3-4,7-9H2,(H,15,16)(H,17,18)
InChIKeyBHKZXYPAYVJZOE-UHFFFAOYSA-N
XLogP0.92
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890387
3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890600
4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid
CID 115291747
2-[1-[(2-pyridin-4-ylsulfanylacetyl)amino]cyclohexyl]acetic acid
CID 64671968
1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid
CID 81157954
3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890580
4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid
CID 115291678
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-pyridin-4-ylsulfanylacetamide
CID 36949894
1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81164289
N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 79039200
4-[[2-(2-chlorophenyl)acetyl]amino]oxane-4-carboxylic acid
CID 115291582
4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid
CID 115292476

Frequently Asked Questions

What is the IUPAC name of 4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid (CID 115291568) is 4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid is O=C(CSc1ccncc1)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid?
The InChIKey is BHKZXYPAYVJZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-11(9-20-10-1-5-14-6-2-10)15-13(12(17)18)3-7-19-8-4-13/h1-2,5-6H,3-4,7-9H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid?
4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).