2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide

C27H23BrFN5O3S — CID 5042884

About 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 5042884) has the molecular formula C27H23BrFN5O3S and a molecular weight of 596.48 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
• PubChem CID: 5042884
• Molecular Formula: C27H23BrFN5O3S
• Molecular Weight: 596.48 g/mol
• Exact Mass: 595.07
• IUPAC Name: 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1
• InChI: InChI=1S/C27H23BrFN5O3S/c28-20-5-1-18(2-6-20)25-31-32-27(37-25)38-17-24(35)30-22-9-11-23(12-10-22)33-13-15-34(16-14-33)26(36)19-3-7-21(29)8-4-19/h1-12H,13-17H2,(H,30,35)
• InChIKey: IKXKMHRNCFCHTF-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.48
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide (CID 5042884) is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide is O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1.

What is the InChIKey of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?

The InChIKey is IKXKMHRNCFCHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrFN5O3S/c28-20-5-1-18(2-6-20)25-31-32-27(37-25)38-17-24(35)30-22-9-11-23(12-10-22)33-13-15-34(16-14-33)26(36)19-3-7-21(29)8-4-19/h1-12H,13-17H2,(H,30,35).

What are the key properties of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 596.48 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 5042884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).