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

C26H37N5O2S — CID 162796002

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

1-(furan-2-ylmethyl)-3-[[(2R,4S,5R)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 162796002) has the molecular formula C26H37N5O2S and a molecular weight of 483.68 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[[(2R,4S,5R)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-(furan-2-ylmethyl)-3-[[(2R,4S,5R)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
• PubChem CID: 162796002
• Molecular Formula: C26H37N5O2S
• Molecular Weight: 483.68 g/mol
• Exact Mass: 483.27
• IUPAC Name: 1-(furan-2-ylmethyl)-3-[[(2R,4S,5R)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
• SMILES: COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)NCc2ccco2)CC1
• InChI: InChI=1S/C26H37N5O2S/c1-32-25-7-3-2-6-24(25)30-12-10-29(11-13-30)18-21-19-31-9-8-20(21)15-22(31)16-27-26(34)28-17-23-5-4-14-33-23/h2-7,14,20-22H,8-13,15-19H2,1H3,(H2,27,28,34)/t20-,21+,22+/m0/s1
• InChIKey: UFVHMSHQYBSZSQ-BHDDXSALSA-N
• XLogP: 2.78
• TPSA: 56.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.68
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(furan-2-ylmethyl)-3-[[(2R,4S,5R)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 162796002) is 1-(furan-2-ylmethyl)-3-[[(2R,4S,5R)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[[(2R,4S,5R)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The canonical SMILES for 1-(furan-2-ylmethyl)-3-[[(2R,4S,5R)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)NCc2ccco2)CC1.

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

The InChIKey is UFVHMSHQYBSZSQ-BHDDXSALSA-N. The full InChI is InChI=1S/C26H37N5O2S/c1-32-25-7-3-2-6-24(25)30-12-10-29(11-13-30)18-21-19-31-9-8-20(21)15-22(31)16-27-26(34)28-17-23-5-4-14-33-23/h2-7,14,20-22H,8-13,15-19H2,1H3,(H2,27,28,34)/t20-,21+,22+/m0/s1.

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

1-(furan-2-ylmethyl)-3-[[(2R,4S,5R)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 483.68 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-2-ylmethyl)-3-[[(2R,4S,5R)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 162796002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).