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

C34H34N5O2S+ — CID 4570461

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

2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 4570461) has the molecular formula C34H34N5O2S+ and a molecular weight of 576.75 g/mol. Its IUPAC name is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
• PubChem CID: 4570461
• Molecular Formula: C34H34N5O2S+
• Molecular Weight: 576.75 g/mol
• Exact Mass: 576.24
• IUPAC Name: 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
• SMILES: Cc1cccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4[nH]c5ccccc5[n+]4Cc4ccccc4)cc3)CC2)c1
• InChI: InChI=1S/C34H33N5O2S/c1-25-8-7-11-27(22-25)33(41)38-20-18-37(19-21-38)29-16-14-28(15-17-29)35-32(40)24-42-34-36-30-12-5-6-13-31(30)39(34)23-26-9-3-2-4-10-26/h2-17,22H,18-21,23-24H2,1H3,(H,35,40)/p+1
• InChIKey: GPZCPAOPHOUMEH-UHFFFAOYSA-O
• XLogP: 5.51
• TPSA: 72.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.75
LogP ≤ 5	5.51
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 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (CID 4570461) is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is Cc1cccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4[nH]c5ccccc5[n+]4Cc4ccccc4)cc3)CC2)c1.

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

The InChIKey is GPZCPAOPHOUMEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H33N5O2S/c1-25-8-7-11-27(22-25)33(41)38-20-18-37(19-21-38)29-16-14-28(15-17-29)35-32(40)24-42-34-36-30-12-5-6-13-31(30)39(34)23-26-9-3-2-4-10-26/h2-17,22H,18-21,23-24H2,1H3,(H,35,40)/p+1.

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

2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 576.75 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 4570461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).