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

C25H41N7OS — CID 28991208

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

1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 28991208) has the molecular formula C25H41N7OS and a molecular weight of 487.72 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
• PubChem CID: 28991208
• Molecular Formula: C25H41N7OS
• Molecular Weight: 487.72 g/mol
• Exact Mass: 487.31
• IUPAC Name: 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
• SMILES: S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C25H41N7OS/c34-25(27-6-8-29-13-15-33-16-14-29)28-18-23-17-21-4-7-32(23)20-22(21)19-30-9-11-31(12-10-30)24-3-1-2-5-26-24/h1-3,5,21-23H,4,6-20H2,(H2,27,28,34)/t21-,22-,23+/m0/s1
• InChIKey: OOFOYGCXEWAMRS-RJGXRXQPSA-N
• XLogP: 0.71
• TPSA: 59.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.72
LogP ≤ 5	0.71
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-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 28991208) is 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1.

What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The InChIKey is OOFOYGCXEWAMRS-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H41N7OS/c34-25(27-6-8-29-13-15-33-16-14-29)28-18-23-17-21-4-7-32(23)20-22(21)19-30-9-11-31(12-10-30)24-3-1-2-5-26-24/h1-3,5,21-23H,4,6-20H2,(H2,27,28,34)/t21-,22-,23+/m0/s1.

What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 487.72 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 28991208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).