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

C28H26FN5O3S — CID 3889267

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

2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 3889267) has the molecular formula C28H26FN5O3S and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
• PubChem CID: 3889267
• Molecular Formula: C28H26FN5O3S
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.17
• IUPAC Name: 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
• SMILES: Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nnc(-c5ccc(F)cc5)o4)cc3)CC2)cc1
• InChI: InChI=1S/C28H26FN5O3S/c1-19-2-4-21(5-3-19)27(36)34-16-14-33(15-17-34)24-12-10-23(11-13-24)30-25(35)18-38-28-32-31-26(37-28)20-6-8-22(29)9-7-20/h2-13H,14-18H2,1H3,(H,30,35)
• InChIKey: ATRKHOHTFZXJCI-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.88
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-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (CID 3889267) is 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nnc(-c5ccc(F)cc5)o4)cc3)CC2)cc1.

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

The InChIKey is ATRKHOHTFZXJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3S/c1-19-2-4-21(5-3-19)27(36)34-16-14-33(15-17-34)24-12-10-23(11-13-24)30-25(35)18-38-28-32-31-26(37-28)20-6-8-22(29)9-7-20/h2-13H,14-18H2,1H3,(H,30,35).

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

2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 531.61 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 3889267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).