N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide

C37H41N5O5S — CID 169273209

About N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide

N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide (PubChem CID 169273209) has the molecular formula C37H41N5O5S and a molecular weight of 667.83 g/mol. Its IUPAC name is N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
• PubChem CID: 169273209
• Molecular Formula: C37H41N5O5S
• Molecular Weight: 667.83 g/mol
• Exact Mass: 667.28
• IUPAC Name: N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
• SMILES: CCOc1cncc(C#Cc2cncc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)CC56CC7CC(CC(C7)C5)C6)cc4)CC3)c2)c1
• InChI: InChI=1S/C37H41N5O5S/c1-2-47-34-17-27(22-39-24-34)4-3-26-16-32(23-38-21-26)36(44)42-11-9-41(10-12-42)33-7-5-31(6-8-33)35(43)40-48(45,46)25-37-18-28-13-29(19-37)15-30(14-28)20-37/h5-8,16-17,21-24,28-30H,2,9-15,18-20,25H2,1H3,(H,40,43)
• InChIKey: IDHLAHXOUXJQCI-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.83
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide?

The IUPAC name of N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide (CID 169273209) is N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide is CCOc1cncc(C#Cc2cncc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)CC56CC7CC(CC(C7)C5)C6)cc4)CC3)c2)c1.

What is the InChIKey of N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide?

The InChIKey is IDHLAHXOUXJQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O5S/c1-2-47-34-17-27(22-39-24-34)4-3-26-16-32(23-38-21-26)36(44)42-11-9-41(10-12-42)33-7-5-31(6-8-33)35(43)40-48(45,46)25-37-18-28-13-29(19-37)15-30(14-28)20-37/h5-8,16-17,21-24,28-30H,2,9-15,18-20,25H2,1H3,(H,40,43).

What are the key properties of N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide?

N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide has a molecular weight of 667.83 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169273209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).