[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C26H22FN5O4S — CID 3500059

About [3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 3500059) has the molecular formula C26H22FN5O4S and a molecular weight of 519.56 g/mol. Its IUPAC name is [3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• PubChem CID: 3500059
• Molecular Formula: C26H22FN5O4S
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.14
• IUPAC Name: [3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• SMILES: O=C(c1cccc(Oc2nc(Cc3ccc(F)cc3)ns2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C26H22FN5O4S/c27-20-6-4-18(5-7-20)16-24-28-26(37-29-24)36-23-3-1-2-19(17-23)25(33)31-14-12-30(13-15-31)21-8-10-22(11-9-21)32(34)35/h1-11,17H,12-16H2
• InChIKey: KLHMOEQLLMRRHQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 101.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The IUPAC name of [3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 3500059) is [3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cccc(Oc2nc(Cc3ccc(F)cc3)ns2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of [3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The InChIKey is KLHMOEQLLMRRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O4S/c27-20-6-4-18(5-7-20)16-24-28-26(37-29-24)36-23-3-1-2-19(17-23)25(33)31-14-12-30(13-15-31)21-8-10-22(11-9-21)32(34)35/h1-11,17H,12-16H2.

What are the key properties of [3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 519.56 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3500059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).