N-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide

C22H34N2O5S — CID 58545006

IUPACN-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide
SMILESCSC1CC(=O)N(CCOCCOCCC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C22H34N2O5S/c1-30-18-11-20(26)24(21(18)27)3-5-29-7-6-28-4-2-19(25)23-22-12-15-8-16(13-22)10-17(9-15)14-22/h15-18H,2-14H2,1H3,(H,23,25)
InChIKeyAMFLYZRASHHWBQ-UHFFFAOYSA-N
MW438.59 g/mol
LogP1.99
Rot. Bonds11

About N-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide

N-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide (PubChem CID 58545006) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide
PubChem CID58545006
Molecular FormulaC22H34N2O5S
Molecular Weight438.59 g/mol
Exact Mass438.22
IUPAC NameN-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide
SMILESCSC1CC(=O)N(CCOCCOCCC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C22H34N2O5S/c1-30-18-11-20(26)24(21(18)27)3-5-29-7-6-28-4-2-19(25)23-22-12-15-8-16(13-22)10-17(9-15)14-22/h15-18H,2-14H2,1H3,(H,23,25)
InChIKeyAMFLYZRASHHWBQ-UHFFFAOYSA-N
XLogP1.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide?
The IUPAC name of N-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide (CID 58545006) is N-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide?
The canonical SMILES for N-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide is CSC1CC(=O)N(CCOCCOCCC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O.
What is the InChIKey of N-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide?
The InChIKey is AMFLYZRASHHWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-30-18-11-20(26)24(21(18)27)3-5-29-7-6-28-4-2-19(25)23-22-12-15-8-16(13-22)10-17(9-15)14-22/h15-18H,2-14H2,1H3,(H,23,25).
What are the key properties of N-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide?
N-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide has a molecular weight of 438.59 g/mol, XLogP of 1.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide is sourced from PubChem (CID 58545006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).