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

C28H26BrN5O4S — CID 4543810

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

N-[4-[4-(2-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4543810) has the molecular formula C28H26BrN5O4S and a molecular weight of 608.52 g/mol. Its IUPAC name is N-[4-[4-(2-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 4543810
• Molecular Formula: C28H26BrN5O4S
• Molecular Weight: 608.52 g/mol
• Exact Mass: 607.09
• IUPAC Name: N-[4-[4-(2-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(COc2ccccc2)o1)Nc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)cc1
• InChI: InChI=1S/C28H26BrN5O4S/c29-24-9-5-4-8-23(24)27(36)34-16-14-33(15-17-34)21-12-10-20(11-13-21)30-25(35)19-39-28-32-31-26(38-28)18-37-22-6-2-1-3-7-22/h1-13H,14-19H2,(H,30,35)
• InChIKey: QFRZVMARPQFJTM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.52
LogP ≤ 5	5.10
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-(2-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[4-(2-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4543810) is N-[4-[4-(2-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-[4-(2-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(COc2ccccc2)o1)Nc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)cc1.

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

The InChIKey is QFRZVMARPQFJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN5O4S/c29-24-9-5-4-8-23(24)27(36)34-16-14-33(15-17-34)21-12-10-20(11-13-21)30-25(35)19-39-28-32-31-26(38-28)18-37-22-6-2-1-3-7-22/h1-13H,14-19H2,(H,30,35).

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

N-[4-[4-(2-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 608.52 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4543810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).