2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide

C26H28N10O4S2 — CID 22710606

About 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide

2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide (PubChem CID 22710606) has the molecular formula C26H28N10O4S2 and a molecular weight of 608.71 g/mol. Its IUPAC name is 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide
• PubChem CID: 22710606
• Molecular Formula: C26H28N10O4S2
• Molecular Weight: 608.71 g/mol
• Exact Mass: 608.17
• IUPAC Name: 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide
• SMILES: C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(CC(=O)NCc4nn[nH]n4)C3)cc2c1
• InChI: InChI=1S/C26H28N10O4S2/c1-3-16-4-5-19-17(9-16)10-24(29-19)42(39,40)35-6-7-36(18(14-35)11-23(37)28-13-22-31-33-34-32-22)26(38)25-30-20-8-15(2)27-12-21(20)41-25/h1,4-5,9-10,15,18,27,29H,6-8,11-14H2,2H3,(H,28,37)(H,31,32,33,34)
• InChIKey: LBVJQBWUYNOWRW-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 181.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.71
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide?

The IUPAC name of 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide (CID 22710606) is 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide.

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

The canonical SMILES for 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(CC(=O)NCc4nn[nH]n4)C3)cc2c1.

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

The InChIKey is LBVJQBWUYNOWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N10O4S2/c1-3-16-4-5-19-17(9-16)10-24(29-19)42(39,40)35-6-7-36(18(14-35)11-23(37)28-13-22-31-33-34-32-22)26(38)25-30-20-8-15(2)27-12-21(20)41-25/h1,4-5,9-10,15,18,27,29H,6-8,11-14H2,2H3,(H,28,37)(H,31,32,33,34).

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

2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide has a molecular weight of 608.71 g/mol, XLogP of 0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide is sourced from PubChem (CID 22710606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).