1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea

C25H34N4OS — CID 40779099

IUPAC1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN(C)Cc2ccccc2)c1
InChIInChI=1S/C25H34N4OS/c1-28(16-19-7-4-3-5-8-19)17-21-18-29-12-11-20(21)13-23(29)15-26-25(30)27-22-9-6-10-24(14-22)31-2/h3-10,14,20-21,23H,11-13,15-18H2,1-2H3,(H2,26,27,30)/t20-,21-,23+/m0/s1
InChIKeyVICWOGQELNUADA-QNWVGRARSA-N
MW438.64 g/mol
LogP4.37
Rot. Bonds8

About 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea

1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 40779099) has the molecular formula C25H34N4OS and a molecular weight of 438.64 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID40779099
Molecular FormulaC25H34N4OS
Molecular Weight438.64 g/mol
Exact Mass438.25
IUPAC Name1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN(C)Cc2ccccc2)c1
InChIInChI=1S/C25H34N4OS/c1-28(16-19-7-4-3-5-8-19)17-21-18-29-12-11-20(21)13-23(29)15-26-25(30)27-22-9-6-10-24(14-22)31-2/h3-10,14,20-21,23H,11-13,15-18H2,1-2H3,(H2,26,27,30)/t20-,21-,23+/m0/s1
InChIKeyVICWOGQELNUADA-QNWVGRARSA-N
XLogP4.37
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea with MolForge

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Related Compounds

N-{4-[(4-ethyl-1-piperazinyl)methyl]phenyl}-N'-[4-(methylthio)phenyl]urea
CID 2968707
N-[3-(4-benzylpiperidin-1-yl)propyl]-N'-[4-(methylthio)phenyl]urea
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1-(1-Aza-bicyclo[2.2.2]oct-3-yl)-3-(3-methylsulfanyl-phenyl)-imidazolidin-2-one
CID 10543543
1-(3,3-Diphenylpropyl)-3-(3-methylsulfanylphenyl)-1-(2-morpholin-4-ylethyl)urea
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1-(1-Benzyl-piperidin-4-yl)-3-(4-methylsulfanyl-phenyl)-urea
CID 10594382
1-[3-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methylsulfinylphenyl)urea
CID 44295286
1-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-methylsulfanyl-phenyl)-urea
CID 44295306
1-[(4-Fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione
CID 76821143
US11116757, No. A25
CID 126711725
3-{[(benzylsulfonyl)amino]methyl}-N-[3-(methylthio)phenyl]piperidine-1-carboxamide
CID 16188303
1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 40780162
1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
CID 40780627

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea (CID 40779099) is 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN(C)Cc2ccccc2)c1.
What is the InChIKey of 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is VICWOGQELNUADA-QNWVGRARSA-N. The full InChI is InChI=1S/C25H34N4OS/c1-28(16-19-7-4-3-5-8-19)17-21-18-29-12-11-20(21)13-23(29)15-26-25(30)27-22-9-6-10-24(14-22)31-2/h3-10,14,20-21,23H,11-13,15-18H2,1-2H3,(H2,26,27,30)/t20-,21-,23+/m0/s1.
What are the key properties of 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 438.64 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 40779099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).