2-[4-(5-ethynylisoindol-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide

C24H26N6O4S2 — CID 22710150

About 2-[4-(5-ethynylisoindol-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide

2-[4-(5-ethynylisoindol-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide (PubChem CID 22710150) has the molecular formula C24H26N6O4S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-[4-(5-ethynylisoindol-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(5-ethynylisoindol-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide
• PubChem CID: 22710150
• Molecular Formula: C24H26N6O4S2
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.15
• IUPAC Name: 2-[4-(5-ethynylisoindol-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide
• SMILES: C#Cc1ccc2cn(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(CC(N)=O)C3)cc2c1
• InChI: InChI=1S/C24H26N6O4S2/c1-3-16-4-5-17-12-29(13-18(17)9-16)36(33,34)28-6-7-30(19(14-28)10-22(25)31)24(32)23-27-20-8-15(2)26-11-21(20)35-23/h1,4-5,9,12-13,15,19,26H,6-8,10-11,14H2,2H3,(H2,25,31)
• InChIKey: ZWPMBNZQRUJJAU-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 130.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
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 2-[4-(5-ethynylisoindol-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide?

The IUPAC name of 2-[4-(5-ethynylisoindol-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide (CID 22710150) is 2-[4-(5-ethynylisoindol-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide.

What is the SMILES notation for 2-[4-(5-ethynylisoindol-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide?

The canonical SMILES for 2-[4-(5-ethynylisoindol-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide is C#Cc1ccc2cn(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(CC(N)=O)C3)cc2c1.

What is the InChIKey of 2-[4-(5-ethynylisoindol-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide?

The InChIKey is ZWPMBNZQRUJJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S2/c1-3-16-4-5-17-12-29(13-18(17)9-16)36(33,34)28-6-7-30(19(14-28)10-22(25)31)24(32)23-27-20-8-15(2)26-11-21(20)35-23/h1,4-5,9,12-13,15,19,26H,6-8,10-11,14H2,2H3,(H2,25,31).

What are the key properties of 2-[4-(5-ethynylisoindol-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide?

2-[4-(5-ethynylisoindol-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide has a molecular weight of 526.64 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-ethynylisoindol-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22710150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).