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

C28H26BrN5O3S — CID 3900700

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

N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3900700) has the molecular formula C28H26BrN5O3S and a molecular weight of 592.52 g/mol. Its IUPAC name is N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 3900700
• Molecular Formula: C28H26BrN5O3S
• Molecular Weight: 592.52 g/mol
• Exact Mass: 591.09
• IUPAC Name: N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCN(C(=O)c5ccc(Br)cc5)CC4)cc3)o2)cc1
• InChI: InChI=1S/C28H26BrN5O3S/c1-19-2-4-20(5-3-19)26-31-32-28(37-26)38-18-25(35)30-23-10-12-24(13-11-23)33-14-16-34(17-15-33)27(36)21-6-8-22(29)9-7-21/h2-13H,14-18H2,1H3,(H,30,35)
• InChIKey: IMWUKWBOENDMSO-UHFFFAOYSA-N
• XLogP: 5.50
• 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	592.52
LogP ≤ 5	5.50
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-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 3900700) is N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methylphenyl)-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-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCN(C(=O)c5ccc(Br)cc5)CC4)cc3)o2)cc1.

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

The InChIKey is IMWUKWBOENDMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN5O3S/c1-19-2-4-20(5-3-19)26-31-32-28(37-26)38-18-25(35)30-23-10-12-24(13-11-23)33-14-16-34(17-15-33)27(36)21-6-8-22(29)9-7-21/h2-13H,14-18H2,1H3,(H,30,35).

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

N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 592.52 g/mol, XLogP of 5.50, 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-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3900700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).