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

C27H23ClN6O5S — CID 5125719

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

N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 5125719) has the molecular formula C27H23ClN6O5S and a molecular weight of 579.04 g/mol. Its IUPAC name is N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 5125719
• Molecular Formula: C27H23ClN6O5S
• Molecular Weight: 579.04 g/mol
• Exact Mass: 578.11
• IUPAC Name: N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C27H23ClN6O5S/c28-19-7-5-18(6-8-19)26(36)33-15-13-32(14-16-33)21-11-9-20(10-12-21)29-24(35)17-40-27-31-30-25(39-27)22-3-1-2-4-23(22)34(37)38/h1-12H,13-17H2,(H,29,35)
• InChIKey: ZWQPYYIZFIIMOE-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 134.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.04
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 5125719) is N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(2-nitrophenyl)-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-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2[N+](=O)[O-])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-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is ZWQPYYIZFIIMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O5S/c28-19-7-5-18(6-8-19)26(36)33-15-13-32(14-16-33)21-11-9-20(10-12-21)29-24(35)17-40-27-31-30-25(39-27)22-3-1-2-4-23(22)34(37)38/h1-12H,13-17H2,(H,29,35).

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

N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 579.04 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5125719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).