N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide

C27H27BrN5O2S+ — CID 4538405

About N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide

N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide (PubChem CID 4538405) has the molecular formula C27H27BrN5O2S+ and a molecular weight of 565.52 g/mol. Its IUPAC name is N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
• PubChem CID: 4538405
• Molecular Formula: C27H27BrN5O2S+
• Molecular Weight: 565.52 g/mol
• Exact Mass: 564.11
• IUPAC Name: N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
• SMILES: C[n+]1c(SCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)cc2)[nH]c2ccccc21
• InChI: InChI=1S/C27H26BrN5O2S/c1-31-24-5-3-2-4-23(24)30-27(31)36-18-25(34)29-21-10-12-22(13-11-21)32-14-16-33(17-15-32)26(35)19-6-8-20(28)9-7-19/h2-13H,14-18H2,1H3,(H,29,34)/p+1
• InChIKey: BWWGEZZJXGJTPL-UHFFFAOYSA-O
• XLogP: 4.45
• TPSA: 72.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide (CID 4538405) is N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide is C[n+]1c(SCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)cc2)[nH]c2ccccc21.

What is the InChIKey of N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?

The InChIKey is BWWGEZZJXGJTPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26BrN5O2S/c1-31-24-5-3-2-4-23(24)30-27(31)36-18-25(34)29-21-10-12-22(13-11-21)32-14-16-33(17-15-32)26(35)19-6-8-20(28)9-7-19/h2-13H,14-18H2,1H3,(H,29,34)/p+1.

What are the key properties of N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?

N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide has a molecular weight of 565.52 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4538405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).