3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide

C16H24N2O7S2 — CID 140934941

IUPAC3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
SMILESO=C(CCOCCSSc1ccccn1)NC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H24N2O7S2/c19-9-10-13(21)14(22)15(23)16(25-10)18-11(20)4-6-24-7-8-26-27-12-3-1-2-5-17-12/h1-3,5,10,13-16,19,21-23H,4,6-9H2,(H,18,20)
InChIKeyZDBTWEWZQXETHU-UHFFFAOYSA-N
MW420.51 g/mol
LogP-0.86
Rot. Bonds10

About 3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide

3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide (PubChem CID 140934941) has the molecular formula C16H24N2O7S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide.

Molecular Properties

Compound Name3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
PubChem CID140934941
Molecular FormulaC16H24N2O7S2
Molecular Weight420.51 g/mol
Exact Mass420.10
IUPAC Name3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
SMILESO=C(CCOCCSSc1ccccn1)NC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H24N2O7S2/c19-9-10-13(21)14(22)15(23)16(25-10)18-11(20)4-6-24-7-8-26-27-12-3-1-2-5-17-12/h1-3,5,10,13-16,19,21-23H,4,6-9H2,(H,18,20)
InChIKeyZDBTWEWZQXETHU-UHFFFAOYSA-N
XLogP-0.86
TPSA141.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 5-0.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide?
The IUPAC name of 3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide (CID 140934941) is 3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide.
What is the SMILES notation for 3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide?
The canonical SMILES for 3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide is O=C(CCOCCSSc1ccccn1)NC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide?
The InChIKey is ZDBTWEWZQXETHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O7S2/c19-9-10-13(21)14(22)15(23)16(25-10)18-11(20)4-6-24-7-8-26-27-12-3-1-2-5-17-12/h1-3,5,10,13-16,19,21-23H,4,6-9H2,(H,18,20).
What are the key properties of 3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide?
3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide has a molecular weight of 420.51 g/mol, XLogP of -0.86, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide is sourced from PubChem (CID 140934941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).