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

C27H25FN4O3S — CID 4997982

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

[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 4997982) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is [4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 4997982
• Molecular Formula: C27H25FN4O3S
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.16
• IUPAC Name: [4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(N2CCN(C(=O)c3ccc(Oc4nc(Cc5ccc(F)cc5)ns4)cc3)CC2)cc1
• InChI: InChI=1S/C27H25FN4O3S/c1-34-23-12-8-22(9-13-23)31-14-16-32(17-15-31)26(33)20-4-10-24(11-5-20)35-27-29-25(30-36-27)18-19-2-6-21(28)7-3-19/h2-13H,14-18H2,1H3
• InChIKey: OAEPFPFSJYHGOL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 67.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 4997982) is [4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3ccc(Oc4nc(Cc5ccc(F)cc5)ns4)cc3)CC2)cc1.

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

The InChIKey is OAEPFPFSJYHGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-34-23-12-8-22(9-13-23)31-14-16-32(17-15-31)26(33)20-4-10-24(11-5-20)35-27-29-25(30-36-27)18-19-2-6-21(28)7-3-19/h2-13H,14-18H2,1H3.

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

[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 504.59 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4997982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).