5-[5-[3-[1-(3-chloro-4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

C22H26ClN5O2S — CID 44626527

About 5-[5-[3-[1-(3-chloro-4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

5-[5-[3-[1-(3-chloro-4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (PubChem CID 44626527) has the molecular formula C22H26ClN5O2S and a molecular weight of 460.00 g/mol. Its IUPAC name is 5-[5-[3-[1-(3-chloro-4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole.

Molecular Properties

• Compound Name: 5-[5-[3-[1-(3-chloro-4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
• PubChem CID: 44626527
• Molecular Formula: C22H26ClN5O2S
• Molecular Weight: 460.00 g/mol
• Exact Mass: 459.15
• IUPAC Name: 5-[5-[3-[1-(3-chloro-4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
• SMILES: COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1Cl
• InChI: InChI=1S/C22H26ClN5O2S/c1-14-19(30-13-24-14)20-25-26-21(27(20)2)31-8-4-7-28-11-16-10-22(16,12-28)15-5-6-18(29-3)17(23)9-15/h5-6,9,13,16H,4,7-8,10-12H2,1-3H3
• InChIKey: DHOZKKHZCBDGEK-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 69.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.00
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[1-(3-chloro-4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?

The IUPAC name of 5-[5-[3-[1-(3-chloro-4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (CID 44626527) is 5-[5-[3-[1-(3-chloro-4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole.

What is the SMILES notation for 5-[5-[3-[1-(3-chloro-4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?

The canonical SMILES for 5-[5-[3-[1-(3-chloro-4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole is COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1Cl.

What is the InChIKey of 5-[5-[3-[1-(3-chloro-4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?

The InChIKey is DHOZKKHZCBDGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2S/c1-14-19(30-13-24-14)20-25-26-21(27(20)2)31-8-4-7-28-11-16-10-22(16,12-28)15-5-6-18(29-3)17(23)9-15/h5-6,9,13,16H,4,7-8,10-12H2,1-3H3.

What are the key properties of 5-[5-[3-[1-(3-chloro-4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?

5-[5-[3-[1-(3-chloro-4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole has a molecular weight of 460.00 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[1-(3-chloro-4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 44626527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).