2-(1-benzothiophen-3-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)-2-oxopiperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

C28H23FN4O3S2 — CID 178078465

About 2-(1-benzothiophen-3-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)-2-oxopiperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

2-(1-benzothiophen-3-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)-2-oxopiperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 178078465) has the molecular formula C28H23FN4O3S2 and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)-2-oxopiperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(1-benzothiophen-3-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)-2-oxopiperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• PubChem CID: 178078465
• Molecular Formula: C28H23FN4O3S2
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.12
• IUPAC Name: 2-(1-benzothiophen-3-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)-2-oxopiperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• SMILES: C#Cc1nc(C(=O)N2CCN(C(C(=O)NCCc3ccc(F)cc3)c3csc4ccccc34)C(=O)C2)cs1
• InChI: InChI=1S/C28H23FN4O3S2/c1-2-24-31-22(17-38-24)28(36)32-13-14-33(25(34)15-32)26(21-16-37-23-6-4-3-5-20(21)23)27(35)30-12-11-18-7-9-19(29)10-8-18/h1,3-10,16-17,26H,11-15H2,(H,30,35)
• InChIKey: LDQDJCDWVYKXQE-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)-2-oxopiperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?

The IUPAC name of 2-(1-benzothiophen-3-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)-2-oxopiperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 178078465) is 2-(1-benzothiophen-3-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)-2-oxopiperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide.

What is the SMILES notation for 2-(1-benzothiophen-3-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)-2-oxopiperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?

The canonical SMILES for 2-(1-benzothiophen-3-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)-2-oxopiperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide is C#Cc1nc(C(=O)N2CCN(C(C(=O)NCCc3ccc(F)cc3)c3csc4ccccc34)C(=O)C2)cs1.

What is the InChIKey of 2-(1-benzothiophen-3-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)-2-oxopiperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?

The InChIKey is LDQDJCDWVYKXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O3S2/c1-2-24-31-22(17-38-24)28(36)32-13-14-33(25(34)15-32)26(21-16-37-23-6-4-3-5-20(21)23)27(35)30-12-11-18-7-9-19(29)10-8-18/h1,3-10,16-17,26H,11-15H2,(H,30,35).

What are the key properties of 2-(1-benzothiophen-3-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)-2-oxopiperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?

2-(1-benzothiophen-3-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)-2-oxopiperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 546.65 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzothiophen-3-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)-2-oxopiperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 178078465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).