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

C27H44N6O2S — CID 28991163

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

1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 28991163) has the molecular formula C27H44N6O2S and a molecular weight of 516.76 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-(2-morpholin-4-ylethyl)thiourea.

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-(2-morpholin-4-ylethyl)thiourea
• PubChem CID: 28991163
• Molecular Formula: C27H44N6O2S
• Molecular Weight: 516.76 g/mol
• Exact Mass: 516.32
• IUPAC Name: 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea
• SMILES: COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)NCCN2CCOCC2)CC1
• InChI: InChI=1S/C27H44N6O2S/c1-34-26-5-3-2-4-25(26)32-12-10-31(11-13-32)20-23-21-33-8-6-22(23)18-24(33)19-29-27(36)28-7-9-30-14-16-35-17-15-30/h2-5,22-24H,6-21H2,1H3,(H2,28,29,36)/t22-,23-,24+/m0/s1
• InChIKey: AIEYXLPQXCFBTF-KMDXXIMOSA-N
• XLogP: 1.32
• TPSA: 55.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.76
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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-(2-morpholin-4-ylethyl)thiourea?

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-(2-morpholin-4-ylethyl)thiourea (CID 28991163) is 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea.

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-(2-morpholin-4-ylethyl)thiourea?

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-(2-morpholin-4-ylethyl)thiourea is COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)NCCN2CCOCC2)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-(2-morpholin-4-ylethyl)thiourea?

The InChIKey is AIEYXLPQXCFBTF-KMDXXIMOSA-N. The full InChI is InChI=1S/C27H44N6O2S/c1-34-26-5-3-2-4-25(26)32-12-10-31(11-13-32)20-23-21-33-8-6-22(23)18-24(33)19-29-27(36)28-7-9-30-14-16-35-17-15-30/h2-5,22-24H,6-21H2,1H3,(H2,28,29,36)/t22-,23-,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-(2-morpholin-4-ylethyl)thiourea?

1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 516.76 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 28991163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).