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

C27H23ClFN5O3S — CID 3547516

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

N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3547516) has the molecular formula C27H23ClFN5O3S and a molecular weight of 552.03 g/mol. Its IUPAC name is N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 3547516
• Molecular Formula: C27H23ClFN5O3S
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.12
• IUPAC Name: N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C27H23ClFN5O3S/c28-20-5-1-19(2-6-20)26(36)34-15-13-33(14-16-34)23-11-9-22(10-12-23)30-24(35)17-38-27-32-31-25(37-27)18-3-7-21(29)8-4-18/h1-12H,13-17H2,(H,30,35)
• InChIKey: CCDXVIANOHNSJM-UHFFFAOYSA-N
• XLogP: 5.22
• 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	552.03
LogP ≤ 5	5.22
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 N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 3547516) is N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

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

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

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

The InChIKey is CCDXVIANOHNSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O3S/c28-20-5-1-19(2-6-20)26(36)34-15-13-33(14-16-34)23-11-9-22(10-12-23)30-24(35)17-38-27-32-31-25(37-27)18-3-7-21(29)8-4-18/h1-12H,13-17H2,(H,30,35).

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

N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 552.03 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3547516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).