N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide

C25H30BrN5O4 — CID 98281204

About N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide

N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide (PubChem CID 98281204) has the molecular formula C25H30BrN5O4 and a molecular weight of 544.45 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
• PubChem CID: 98281204
• Molecular Formula: C25H30BrN5O4
• Molecular Weight: 544.45 g/mol
• Exact Mass: 543.15
• IUPAC Name: N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
• SMILES: COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(Br)cc3)CC2)cc1
• InChI: InChI=1S/C25H30BrN5O4/c1-35-21-8-6-20(7-9-21)30-14-12-29(13-15-30)17-24(33)31-11-10-27-25(34)22(31)16-23(32)28-19-4-2-18(26)3-5-19/h2-9,22H,10-17H2,1H3,(H,27,34)(H,28,32)/t22-/m0/s1
• InChIKey: SBADSJYXOSQJTR-QFIPXVFZSA-N
• XLogP: 1.94
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide (CID 98281204) is N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide is COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(Br)cc3)CC2)cc1.

What is the InChIKey of N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide?

The InChIKey is SBADSJYXOSQJTR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30BrN5O4/c1-35-21-8-6-20(7-9-21)30-14-12-29(13-15-30)17-24(33)31-11-10-27-25(34)22(31)16-23(32)28-19-4-2-18(26)3-5-19/h2-9,22H,10-17H2,1H3,(H,27,34)(H,28,32)/t22-/m0/s1.

What are the key properties of N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide?

N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide has a molecular weight of 544.45 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 98281204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).