2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

C27H25N5O3S — CID 24571353

About 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 24571353) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
• PubChem CID: 24571353
• Molecular Formula: C27H25N5O3S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.17
• IUPAC Name: 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
• SMILES: O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C27H25N5O3S/c33-24(31-17-15-30(16-18-31)22-13-7-8-14-23(22)32(34)35)19-36-27-28-25(20-9-3-1-4-10-20)26(29-27)21-11-5-2-6-12-21/h1-14H,15-19H2,(H,28,29)
• InChIKey: YNVHNMODLVJFST-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 95.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 24571353) is 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.

What is the InChIKey of 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?

The InChIKey is YNVHNMODLVJFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c33-24(31-17-15-30(16-18-31)22-13-7-8-14-23(22)32(34)35)19-36-27-28-25(20-9-3-1-4-10-20)26(29-27)21-11-5-2-6-12-21/h1-14H,15-19H2,(H,28,29).

What are the key properties of 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?

2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 499.60 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24571353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).