1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[(4-methylsulfanylphenyl)methyl]methanamine

C26H36N2S2 — CID 28959322

IUPAC1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[(4-methylsulfanylphenyl)methyl]methanamine
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccc(SC)cc1)Cc1ccc(SC)cc1
InChIInChI=1S/C26H36N2S2/c1-4-22-18-28-14-13-23(22)15-24(28)19-27(16-20-5-9-25(29-2)10-6-20)17-21-7-11-26(30-3)12-8-21/h5-12,22-24H,4,13-19H2,1-3H3/t22-,23-,24+/m0/s1
InChIKeyINKDFYRKIZKBDO-KMDXXIMOSA-N
MW440.72 g/mol
LogP6.25
Rot. Bonds9

About 1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[(4-methylsulfanylphenyl)methyl]methanamine

1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[(4-methylsulfanylphenyl)methyl]methanamine (PubChem CID 28959322) has the molecular formula C26H36N2S2 and a molecular weight of 440.72 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[(4-methylsulfanylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[(4-methylsulfanylphenyl)methyl]methanamine
PubChem CID28959322
Molecular FormulaC26H36N2S2
Molecular Weight440.72 g/mol
Exact Mass440.23
IUPAC Name1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[(4-methylsulfanylphenyl)methyl]methanamine
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccc(SC)cc1)Cc1ccc(SC)cc1
InChIInChI=1S/C26H36N2S2/c1-4-22-18-28-14-13-23(22)15-24(28)19-27(16-20-5-9-25(29-2)10-6-20)17-21-7-11-26(30-3)12-8-21/h5-12,22-24H,4,13-19H2,1-3H3/t22-,23-,24+/m0/s1
InChIKeyINKDFYRKIZKBDO-KMDXXIMOSA-N
XLogP6.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.72
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[(4-methylsulfanylphenyl)methyl]methanamine?
The IUPAC name of 1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[(4-methylsulfanylphenyl)methyl]methanamine (CID 28959322) is 1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[(4-methylsulfanylphenyl)methyl]methanamine.
What is the SMILES notation for 1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[(4-methylsulfanylphenyl)methyl]methanamine?
The canonical SMILES for 1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[(4-methylsulfanylphenyl)methyl]methanamine is CC[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccc(SC)cc1)Cc1ccc(SC)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[(4-methylsulfanylphenyl)methyl]methanamine?
The InChIKey is INKDFYRKIZKBDO-KMDXXIMOSA-N. The full InChI is InChI=1S/C26H36N2S2/c1-4-22-18-28-14-13-23(22)15-24(28)19-27(16-20-5-9-25(29-2)10-6-20)17-21-7-11-26(30-3)12-8-21/h5-12,22-24H,4,13-19H2,1-3H3/t22-,23-,24+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[(4-methylsulfanylphenyl)methyl]methanamine?
1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[(4-methylsulfanylphenyl)methyl]methanamine has a molecular weight of 440.72 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[(4-methylsulfanylphenyl)methyl]methanamine is sourced from PubChem (CID 28959322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).