[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]methanesulfonamide

C23H26N6O5S3 — CID 22710798

About [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]methanesulfonamide

[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]methanesulfonamide (PubChem CID 22710798) has the molecular formula C23H26N6O5S3 and a molecular weight of 562.70 g/mol. Its IUPAC name is [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]methanesulfonamide.

Molecular Properties

• Compound Name: [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]methanesulfonamide
• PubChem CID: 22710798
• Molecular Formula: C23H26N6O5S3
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.11
• IUPAC Name: [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]methanesulfonamide
• SMILES: C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(CS(N)(=O)=O)C3)cc2c1
• InChI: InChI=1S/C23H26N6O5S3/c1-3-15-4-5-18-16(9-15)10-21(26-18)37(33,34)28-6-7-29(17(12-28)13-36(24,31)32)23(30)22-27-19-8-14(2)25-11-20(19)35-22/h1,4-5,9-10,14,17,25-26H,6-8,11-13H2,2H3,(H2,24,31,32)
• InChIKey: VMTSWAKSXWWLAP-UHFFFAOYSA-N
• XLogP: 0.44
• TPSA: 158.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	3
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 [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]methanesulfonamide?

The IUPAC name of [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]methanesulfonamide (CID 22710798) is [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]methanesulfonamide.

What is the SMILES notation for [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]methanesulfonamide?

The canonical SMILES for [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]methanesulfonamide is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(CS(N)(=O)=O)C3)cc2c1.

What is the InChIKey of [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]methanesulfonamide?

The InChIKey is VMTSWAKSXWWLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5S3/c1-3-15-4-5-18-16(9-15)10-21(26-18)37(33,34)28-6-7-29(17(12-28)13-36(24,31)32)23(30)22-27-19-8-14(2)25-11-20(19)35-22/h1,4-5,9-10,14,17,25-26H,6-8,11-13H2,2H3,(H2,24,31,32).

What are the key properties of [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]methanesulfonamide?

[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]methanesulfonamide has a molecular weight of 562.70 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [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]methanesulfonamide is sourced from PubChem (CID 22710798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).