1-[2-methoxy-5-[(1R,5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone

C25H34N4O3S — CID 66670996

About 1-[2-methoxy-5-[(1R,5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone

1-[2-methoxy-5-[(1R,5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone (PubChem CID 66670996) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 1-[2-methoxy-5-[(1R,5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-methoxy-5-[(1R,5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone
• PubChem CID: 66670996
• Molecular Formula: C25H34N4O3S
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.24
• IUPAC Name: 1-[2-methoxy-5-[(1R,5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone
• SMILES: COc1ccc([C@@]23C[C@H]2CN(CCCSc2nnc(C4CCOCC4)n2C)C3)cc1C(C)=O
• InChI: InChI=1S/C25H34N4O3S/c1-17(30)21-13-19(5-6-22(21)31-3)25-14-20(25)15-29(16-25)9-4-12-33-24-27-26-23(28(24)2)18-7-10-32-11-8-18/h5-6,13,18,20H,4,7-12,14-16H2,1-3H3/t20-,25-/m0/s1
• InChIKey: SIWHEXWKLXJQML-CPJSRVTESA-N
• XLogP: 3.68
• TPSA: 69.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	3.68
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 1-[2-methoxy-5-[(1R,5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone?

The IUPAC name of 1-[2-methoxy-5-[(1R,5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone (CID 66670996) is 1-[2-methoxy-5-[(1R,5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[2-methoxy-5-[(1R,5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[2-methoxy-5-[(1R,5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone is COc1ccc([C@@]23C[C@H]2CN(CCCSc2nnc(C4CCOCC4)n2C)C3)cc1C(C)=O.

What is the InChIKey of 1-[2-methoxy-5-[(1R,5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone?

The InChIKey is SIWHEXWKLXJQML-CPJSRVTESA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-17(30)21-13-19(5-6-22(21)31-3)25-14-20(25)15-29(16-25)9-4-12-33-24-27-26-23(28(24)2)18-7-10-32-11-8-18/h5-6,13,18,20H,4,7-12,14-16H2,1-3H3/t20-,25-/m0/s1.

What are the key properties of 1-[2-methoxy-5-[(1R,5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone?

1-[2-methoxy-5-[(1R,5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone has a molecular weight of 470.64 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methoxy-5-[(1R,5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone is sourced from PubChem (CID 66670996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).