N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide

C21H28F3N3OS — CID 74451049

IUPACN-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCC1CC2CCN1CC2CN1CCSCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H28F3N3OS/c22-21(23,24)18-3-1-15(2-4-18)20(28)25-12-19-11-16-5-6-27(19)14-17(16)13-26-7-9-29-10-8-26/h1-4,16-17,19H,5-14H2,(H,25,28)
InChIKeyJLAADIUSTBPTDX-UHFFFAOYSA-N
MW427.54 g/mol
LogP3.19
Rot. Bonds5

About N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide

N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 74451049) has the molecular formula C21H28F3N3OS and a molecular weight of 427.54 g/mol. Its IUPAC name is N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID74451049
Molecular FormulaC21H28F3N3OS
Molecular Weight427.54 g/mol
Exact Mass427.19
IUPAC NameN-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCC1CC2CCN1CC2CN1CCSCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H28F3N3OS/c22-21(23,24)18-3-1-15(2-4-18)20(28)25-12-19-11-16-5-6-27(19)14-17(16)13-26-7-9-29-10-8-26/h1-4,16-17,19H,5-14H2,(H,25,28)
InChIKeyJLAADIUSTBPTDX-UHFFFAOYSA-N
XLogP3.19
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 40779644
N-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 162853210
N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 73149338
N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 25389258
N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 74505534
N-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 40779613
4-(dimethylamino)-N-[[5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74736674
4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74579531
4-(dimethylamino)-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 28991105
4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 28991031
1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162796992
4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 163086874

Frequently Asked Questions

What is the IUPAC name of N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide (CID 74451049) is N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide is O=C(NCC1CC2CCN1CC2CN1CCSCC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is JLAADIUSTBPTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3OS/c22-21(23,24)18-3-1-15(2-4-18)20(28)25-12-19-11-16-5-6-27(19)14-17(16)13-26-7-9-29-10-8-26/h1-4,16-17,19H,5-14H2,(H,25,28).
What are the key properties of N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 427.54 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 74451049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).