4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-N-methyl-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazine-2-carboxamide

C22H24N6O5S2 — CID 22709627

About 4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-N-methyl-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazine-2-carboxamide

4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-N-methyl-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazine-2-carboxamide (PubChem CID 22709627) has the molecular formula C22H24N6O5S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-N-methyl-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-N-methyl-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazine-2-carboxamide
• PubChem CID: 22709627
• Molecular Formula: C22H24N6O5S2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.12
• IUPAC Name: 4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-N-methyl-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazine-2-carboxamide
• SMILES: C#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)OCN5)C(C(=O)NC)C3)sc2c1
• InChI: InChI=1S/C22H24N6O5S2/c1-3-14-4-5-15-11-19(34-18(15)10-14)35(31,32)26-8-9-27(17(12-26)20(29)23-2)22(30)28-7-6-16-21(25-28)33-13-24-16/h1,4-5,10-11,17,24-25H,6-9,12-13H2,2H3,(H,23,29)
• InChIKey: RFFXBLJOBYDEFK-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 123.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	0.38
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-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-N-methyl-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazine-2-carboxamide?

The IUPAC name of 4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-N-methyl-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazine-2-carboxamide (CID 22709627) is 4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-N-methyl-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazine-2-carboxamide.

What is the SMILES notation for 4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-N-methyl-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazine-2-carboxamide?

The canonical SMILES for 4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-N-methyl-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazine-2-carboxamide is C#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)OCN5)C(C(=O)NC)C3)sc2c1.

What is the InChIKey of 4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-N-methyl-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazine-2-carboxamide?

The InChIKey is RFFXBLJOBYDEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S2/c1-3-14-4-5-15-11-19(34-18(15)10-14)35(31,32)26-8-9-27(17(12-26)20(29)23-2)22(30)28-7-6-16-21(25-28)33-13-24-16/h1,4-5,10-11,17,24-25H,6-9,12-13H2,2H3,(H,23,29).

What are the key properties of 4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-N-methyl-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazine-2-carboxamide?

4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-N-methyl-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazine-2-carboxamide has a molecular weight of 516.61 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-N-methyl-1-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 22709627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).