1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylsulfanylphenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxy-5-methylphenyl)piperazine

C38H54N4OS — CID 157488175

About 1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylsulfanylphenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxy-5-methylphenyl)piperazine

1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylsulfanylphenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxy-5-methylphenyl)piperazine (PubChem CID 157488175) has the molecular formula C38H54N4OS and a molecular weight of 614.94 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylsulfanylphenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxy-5-methylphenyl)piperazine.

Molecular Properties

• Compound Name: 1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylsulfanylphenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxy-5-methylphenyl)piperazine
• PubChem CID: 157488175
• Molecular Formula: C38H54N4OS
• Molecular Weight: 614.94 g/mol
• Exact Mass: 614.40
• IUPAC Name: 1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylsulfanylphenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxy-5-methylphenyl)piperazine
• SMILES: COc1ccc(C)cc1N1CCN(CC2CC3C=CC2C3)CC1.CSc1ccccc1N1CCN(C2CC3CCC2C3)CC1
• InChI: InChI=1S/C20H28N2O.C18H26N2S/c1-15-3-6-20(23-2)19(11-15)22-9-7-21(8-10-22)14-18-13-16-4-5-17(18)12-16;1-21-18-5-3-2-4-16(18)19-8-10-20(11-9-19)17-13-14-6-7-15(17)12-14/h3-6,11,16-18H,7-10,12-14H2,1-2H3;2-5,14-15,17H,6-13H2,1H3
• InChIKey: BWYNJKVGFCTFNH-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 22.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.94
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylsulfanylphenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxy-5-methylphenyl)piperazine?

The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylsulfanylphenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxy-5-methylphenyl)piperazine (CID 157488175) is 1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylsulfanylphenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxy-5-methylphenyl)piperazine.

What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylsulfanylphenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxy-5-methylphenyl)piperazine?

The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylsulfanylphenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxy-5-methylphenyl)piperazine is COc1ccc(C)cc1N1CCN(CC2CC3C=CC2C3)CC1.CSc1ccccc1N1CCN(C2CC3CCC2C3)CC1.

What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylsulfanylphenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxy-5-methylphenyl)piperazine?

The InChIKey is BWYNJKVGFCTFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O.C18H26N2S/c1-15-3-6-20(23-2)19(11-15)22-9-7-21(8-10-22)14-18-13-16-4-5-17(18)12-16;1-21-18-5-3-2-4-16(18)19-8-10-20(11-9-19)17-13-14-6-7-15(17)12-14/h3-6,11,16-18H,7-10,12-14H2,1-2H3;2-5,14-15,17H,6-13H2,1H3.

What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylsulfanylphenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxy-5-methylphenyl)piperazine?

1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylsulfanylphenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxy-5-methylphenyl)piperazine has a molecular weight of 614.94 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylsulfanylphenyl)piperazine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methoxy-5-methylphenyl)piperazine is sourced from PubChem (CID 157488175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).