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

C26H23BrN6O3S — CID 3327708

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

N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 3327708) has the molecular formula C26H23BrN6O3S and a molecular weight of 579.48 g/mol. Its IUPAC name is N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 3327708
• Molecular Formula: C26H23BrN6O3S
• Molecular Weight: 579.48 g/mol
• Exact Mass: 578.07
• IUPAC Name: N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccncc2)o1)Nc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
• InChI: InChI=1S/C26H23BrN6O3S/c27-20-3-1-19(2-4-20)25(35)33-15-13-32(14-16-33)22-7-5-21(6-8-22)29-23(34)17-37-26-31-30-24(36-26)18-9-11-28-12-10-18/h1-12H,13-17H2,(H,29,34)
• InChIKey: RLPSZQLMOVKAGX-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 104.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.48
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 3327708) is N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccncc2)o1)Nc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1.

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

The InChIKey is RLPSZQLMOVKAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN6O3S/c27-20-3-1-19(2-4-20)25(35)33-15-13-32(14-16-33)22-7-5-21(6-8-22)29-23(34)17-37-26-31-30-24(36-26)18-9-11-28-12-10-18/h1-12H,13-17H2,(H,29,34).

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

N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 579.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3327708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).