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

C23H22F3N3O3S — CID 52952201

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

1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 52952201) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 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-one.

Molecular Properties

• Compound Name: 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-one
• PubChem CID: 52952201
• Molecular Formula: C23H22F3N3O3S
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.13
• IUPAC Name: 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-one
• SMILES: O=C(CCN1CCCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)c1csc2ccccc12
• InChI: InChI=1S/C23H22F3N3O3S/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/h1-2,4-7,14-15H,3,8-13H2
• InChIKey: YNHUGQBAOKBGHE-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 66.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
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-one?

The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-one (CID 52952201) is 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-one.

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-one?

The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-one is O=C(CCN1CCCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)c1csc2ccccc12.

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

The InChIKey is YNHUGQBAOKBGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/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/h1-2,4-7,14-15H,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-one?

1-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 477.51 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 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-one is sourced from PubChem (CID 52952201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).