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

C28H39N5O2S — CID 40779738

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

1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 40779738) has the molecular formula C28H39N5O2S and a molecular weight of 509.72 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
• PubChem CID: 40779738
• Molecular Formula: C28H39N5O2S
• Molecular Weight: 509.72 g/mol
• Exact Mass: 509.28
• IUPAC Name: 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
• SMILES: COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2cccc(SC)c2)CC1
• InChI: InChI=1S/C28H39N5O2S/c1-35-27-9-4-3-8-26(27)32-14-12-31(13-15-32)19-22-20-33-11-10-21(22)16-24(33)18-29-28(34)30-23-6-5-7-25(17-23)36-2/h3-9,17,21-22,24H,10-16,18-20H2,1-2H3,(H2,29,30,34)/t21-,22-,24+/m0/s1
• InChIKey: CIYOKEOUNVLRBB-WPFOTENUSA-N
• XLogP: 4.07
• TPSA: 60.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.72
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?

The IUPAC name of 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea (CID 40779738) is 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]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-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?

The canonical SMILES for 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea is COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2cccc(SC)c2)CC1.

What is the InChIKey of 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?

The InChIKey is CIYOKEOUNVLRBB-WPFOTENUSA-N. The full InChI is InChI=1S/C28H39N5O2S/c1-35-27-9-4-3-8-26(27)32-14-12-31(13-15-32)19-22-20-33-11-10-21(22)16-24(33)18-29-28(34)30-23-6-5-7-25(17-23)36-2/h3-9,17,21-22,24H,10-16,18-20H2,1-2H3,(H2,29,30,34)/t21-,22-,24+/m0/s1.

What are the key properties of 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?

1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 509.72 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 40779738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).