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

C33H31FN5O2S+ — CID 4520818

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

2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 4520818) has the molecular formula C33H31FN5O2S+ and a molecular weight of 580.71 g/mol. Its IUPAC name is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
• PubChem CID: 4520818
• Molecular Formula: C33H31FN5O2S+
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.22
• IUPAC Name: 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
• SMILES: O=C(CSc1[nH]c2ccccc2[n+]1Cc1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1
• InChI: InChI=1S/C33H30FN5O2S/c34-26-12-10-25(11-13-26)32(41)38-20-18-37(19-21-38)28-16-14-27(15-17-28)35-31(40)23-42-33-36-29-8-4-5-9-30(29)39(33)22-24-6-2-1-3-7-24/h1-17H,18-23H2,(H,35,40)/p+1
• InChIKey: VAEZRNRWNIDWBN-UHFFFAOYSA-O
• XLogP: 5.34
• 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	580.71
LogP ≤ 5	5.34
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-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide (CID 4520818) is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide is O=C(CSc1[nH]c2ccccc2[n+]1Cc1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1.

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

The InChIKey is VAEZRNRWNIDWBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H30FN5O2S/c34-26-12-10-25(11-13-26)32(41)38-20-18-37(19-21-38)28-16-14-27(15-17-28)35-31(40)23-42-33-36-29-8-4-5-9-30(29)39(33)22-24-6-2-1-3-7-24/h1-17H,18-23H2,(H,35,40)/p+1.

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

2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 580.71 g/mol, XLogP of 5.34, 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-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 4520818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).