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

C28H26FN5O3S — CID 3941295

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

2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 3941295) has the molecular formula C28H26FN5O3S and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
• PubChem CID: 3941295
• Molecular Formula: C28H26FN5O3S
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.17
• IUPAC Name: 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
• SMILES: Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccccc4F)o3)cc2)CC1
• InChI: InChI=1S/C28H26FN5O3S/c1-19-6-2-3-7-22(19)27(36)34-16-14-33(15-17-34)21-12-10-20(11-13-21)30-25(35)18-38-28-32-31-26(37-28)23-8-4-5-9-24(23)29/h2-13H,14-18H2,1H3,(H,30,35)
• InChIKey: NVTHVRCEKUXWIP-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-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (CID 3941295) is 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccccc4F)o3)cc2)CC1.

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

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

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

2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-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-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 3941295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).