N-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide

C22H40N2OS — CID 59129880

IUPACN-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide
SMILESC=CCC(=O)NC[C@@H]1CC2CCN1CC2CCSCCCCCCCC
InChIInChI=1S/C22H40N2OS/c1-3-5-6-7-8-9-14-26-15-12-20-18-24-13-11-19(20)16-21(24)17-23-22(25)10-4-2/h4,19-21H,2-3,5-18H2,1H3,(H,23,25)/t19?,20?,21-/m0/s1
InChIKeyREDXKXOGPUYACE-CBNMVNINSA-N
MW380.64 g/mol
LogP4.87
Rot. Bonds14

About N-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide

N-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide (PubChem CID 59129880) has the molecular formula C22H40N2OS and a molecular weight of 380.64 g/mol. Its IUPAC name is N-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide.

Molecular Properties

Compound NameN-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide
PubChem CID59129880
Molecular FormulaC22H40N2OS
Molecular Weight380.64 g/mol
Exact Mass380.29
IUPAC NameN-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide
SMILESC=CCC(=O)NC[C@@H]1CC2CCN1CC2CCSCCCCCCCC
InChIInChI=1S/C22H40N2OS/c1-3-5-6-7-8-9-14-26-15-12-20-18-24-13-11-19(20)16-21(24)17-23-22(25)10-4-2/h4,19-21H,2-3,5-18H2,1H3,(H,23,25)/t19?,20?,21-/m0/s1
InChIKeyREDXKXOGPUYACE-CBNMVNINSA-N
XLogP4.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.64
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide?
The IUPAC name of N-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide (CID 59129880) is N-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide.
What is the SMILES notation for N-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide?
The canonical SMILES for N-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide is C=CCC(=O)NC[C@@H]1CC2CCN1CC2CCSCCCCCCCC.
What is the InChIKey of N-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide?
The InChIKey is REDXKXOGPUYACE-CBNMVNINSA-N. The full InChI is InChI=1S/C22H40N2OS/c1-3-5-6-7-8-9-14-26-15-12-20-18-24-13-11-19(20)16-21(24)17-23-22(25)10-4-2/h4,19-21H,2-3,5-18H2,1H3,(H,23,25)/t19?,20?,21-/m0/s1.
What are the key properties of N-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide?
N-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide has a molecular weight of 380.64 g/mol, XLogP of 4.87, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide is sourced from PubChem (CID 59129880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).