1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol

C23H24F3N3O3S — CID 52952421

About 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol

1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol (PubChem CID 52952421) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol
• PubChem CID: 52952421
• Molecular Formula: C23H24F3N3O3S
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.15
• IUPAC Name: 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol
• SMILES: O=[N+]([O-])c1ccc(N2CCCN(CCC(O)c3csc4ccccc34)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H24F3N3O3S/c24-23(25,26)19-14-16(29(31)32)6-7-20(19)28-10-3-9-27(12-13-28)11-8-21(30)18-15-33-22-5-2-1-4-17(18)22/h1-2,4-7,14-15,21,30H,3,8-13H2
• InChIKey: BOOMSWNMXVQXLL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 69.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol?

The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol (CID 52952421) is 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol.

What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol?

The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol is O=[N+]([O-])c1ccc(N2CCCN(CCC(O)c3csc4ccccc34)CC2)c(C(F)(F)F)c1.

What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol?

The InChIKey is BOOMSWNMXVQXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c24-23(25,26)19-14-16(29(31)32)6-7-20(19)28-10-3-9-27(12-13-28)11-8-21(30)18-15-33-22-5-2-1-4-17(18)22/h1-2,4-7,14-15,21,30H,3,8-13H2.

What are the key properties of 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol?

1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol has a molecular weight of 479.52 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol is sourced from PubChem (CID 52952421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).