N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide

C15H24N2O2S2 — CID 59027440

IUPACN-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide
SMILESO=C(CCSSc1ccccn1)NCCCCCCCO
InChIInChI=1S/C15H24N2O2S2/c18-12-7-3-1-2-5-10-16-14(19)9-13-20-21-15-8-4-6-11-17-15/h4,6,8,11,18H,1-3,5,7,9-10,12-13H2,(H,16,19)
InChIKeyWJEHXJVWGHQLOW-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.27
Rot. Bonds12

About N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide

N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide (PubChem CID 59027440) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide.

Molecular Properties

Compound NameN-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide
PubChem CID59027440
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC NameN-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide
SMILESO=C(CCSSc1ccccn1)NCCCCCCCO
InChIInChI=1S/C15H24N2O2S2/c18-12-7-3-1-2-5-10-16-14(19)9-13-20-21-15-8-4-6-11-17-15/h4,6,8,11,18H,1-3,5,7,9-10,12-13H2,(H,16,19)
InChIKeyWJEHXJVWGHQLOW-UHFFFAOYSA-N
XLogP3.27
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 12795574
N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 58435587
N-(2-iodoethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 143766978
methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate
CID 129092686
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
CID 156598931
4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide
CID 123631637
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide
CID 118072306
4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide
CID 58479099
2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 87318870
N-(ethoxymethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59937202
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 118988570

Frequently Asked Questions

What is the IUPAC name of N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide?
The IUPAC name of N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide (CID 59027440) is N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide.
What is the SMILES notation for N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide?
The canonical SMILES for N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide is O=C(CCSSc1ccccn1)NCCCCCCCO.
What is the InChIKey of N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide?
The InChIKey is WJEHXJVWGHQLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c18-12-7-3-1-2-5-10-16-14(19)9-13-20-21-15-8-4-6-11-17-15/h4,6,8,11,18H,1-3,5,7,9-10,12-13H2,(H,16,19).
What are the key properties of N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide?
N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide has a molecular weight of 328.50 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide is sourced from PubChem (CID 59027440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).