[4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate

C29H31N5O5S2 — CID 68887719

About [4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate

[4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate (PubChem CID 68887719) has the molecular formula C29H31N5O5S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is [4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate.

Molecular Properties

• Compound Name: [4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate
• PubChem CID: 68887719
• Molecular Formula: C29H31N5O5S2
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.18
• IUPAC Name: [4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate
• SMILES: O=C(NCCCn1ccnc1)OC1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1S(=O)(=O)c1cccs1
• InChI: InChI=1S/C29H31N5O5S2/c35-28(27(23-9-3-1-4-10-23)24-11-5-2-6-12-24)33-18-19-34(41(37,38)26-13-7-20-40-26)25(21-33)39-29(36)31-14-8-16-32-17-15-30-22-32/h1-7,9-13,15,17,20,22,25,27H,8,14,16,18-19,21H2,(H,31,36)
• InChIKey: IHEQBZWYWXSHPS-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate?

The IUPAC name of [4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate (CID 68887719) is [4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate.

What is the SMILES notation for [4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate?

The canonical SMILES for [4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate is O=C(NCCCn1ccnc1)OC1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1S(=O)(=O)c1cccs1.

What is the InChIKey of [4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate?

The InChIKey is IHEQBZWYWXSHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5S2/c35-28(27(23-9-3-1-4-10-23)24-11-5-2-6-12-24)33-18-19-34(41(37,38)26-13-7-20-40-26)25(21-33)39-29(36)31-14-8-16-32-17-15-30-22-32/h1-7,9-13,15,17,20,22,25,27H,8,14,16,18-19,21H2,(H,31,36).

What are the key properties of [4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate?

[4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate has a molecular weight of 593.73 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate is sourced from PubChem (CID 68887719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).