1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea

C29H37N7S — CID 162795957

About 1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea

1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea (PubChem CID 162795957) has the molecular formula C29H37N7S and a molecular weight of 515.73 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
• PubChem CID: 162795957
• Molecular Formula: C29H37N7S
• Molecular Weight: 515.73 g/mol
• Exact Mass: 515.28
• IUPAC Name: 1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
• SMILES: S=C(NC[C@H]1C[C@@H]2CCN1C[C@H]2CN1CCN(c2ccccc2)CC1)Nc1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C29H37N7S/c37-29(32-25-7-9-27(10-8-25)36-13-4-12-31-36)30-20-28-19-23-11-14-35(28)22-24(23)21-33-15-17-34(18-16-33)26-5-2-1-3-6-26/h1-10,12-13,23-24,28H,11,14-22H2,(H2,30,32,37)/t23-,24+,28+/m0/s1
• InChIKey: DRKDOZYJIPVGNG-VYKTZEHYSA-N
• XLogP: 3.69
• TPSA: 51.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.73
LogP ≤ 5	3.69
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-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea?

The IUPAC name of 1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea (CID 162795957) is 1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea.

What is the SMILES notation for 1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea?

The canonical SMILES for 1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea is S=C(NC[C@H]1C[C@@H]2CCN1C[C@H]2CN1CCN(c2ccccc2)CC1)Nc1ccc(-n2cccn2)cc1.

What is the InChIKey of 1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea?

The InChIKey is DRKDOZYJIPVGNG-VYKTZEHYSA-N. The full InChI is InChI=1S/C29H37N7S/c37-29(32-25-7-9-27(10-8-25)36-13-4-12-31-36)30-20-28-19-23-11-14-35(28)22-24(23)21-33-15-17-34(18-16-33)26-5-2-1-3-6-26/h1-10,12-13,23-24,28H,11,14-22H2,(H2,30,32,37)/t23-,24+,28+/m0/s1.

What are the key properties of 1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea?

1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea has a molecular weight of 515.73 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea is sourced from PubChem (CID 162795957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).