2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C26H30BrN3O5S — CID 4956149

About 2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4956149) has the molecular formula C26H30BrN3O5S and a molecular weight of 576.51 g/mol. Its IUPAC name is 2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

• Compound Name: 2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
• PubChem CID: 4956149
• Molecular Formula: C26H30BrN3O5S
• Molecular Weight: 576.51 g/mol
• Exact Mass: 575.11
• IUPAC Name: 2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
• SMILES: CCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)cc1Br
• InChI: InChI=1S/C26H30BrN3O5S/c1-2-3-14-34-22-10-9-19(16-20(22)27)24(32)29-26(36)30-13-12-28-25(33)21(30)17-23(31)35-15-11-18-7-5-4-6-8-18/h4-10,16,21H,2-3,11-15,17H2,1H3,(H,28,33)(H,29,32,36)
• InChIKey: KVXKOMFJIMSFDN-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.51
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The IUPAC name of 2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4956149) is 2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

What is the SMILES notation for 2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The canonical SMILES for 2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)cc1Br.

What is the InChIKey of 2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The InChIKey is KVXKOMFJIMSFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O5S/c1-2-3-14-34-22-10-9-19(16-20(22)27)24(32)29-26(36)30-13-12-28-25(33)21(30)17-23(31)35-15-11-18-7-5-4-6-8-18/h4-10,16,21H,2-3,11-15,17H2,1H3,(H,28,33)(H,29,32,36).

What are the key properties of 2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?

2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 576.51 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4956149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).