3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile

C25H29N7O4S — CID 22710318

About 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile

3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile (PubChem CID 22710318) has the molecular formula C25H29N7O4S and a molecular weight of 523.62 g/mol. Its IUPAC name is 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile
• PubChem CID: 22710318
• Molecular Formula: C25H29N7O4S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.20
• IUPAC Name: 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile
• SMILES: C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)OC(C)N5C)C(CCC#N)C3)cc2c1
• InChI: InChI=1S/C25H29N7O4S/c1-4-18-7-8-21-19(14-18)15-23(27-21)37(34,35)30-12-13-31(20(16-30)6-5-10-26)25(33)32-11-9-22-24(28-32)36-17(2)29(22)3/h1,7-8,14-15,17,20,27-28H,5-6,9,11-13,16H2,2-3H3
• InChIKey: PNZVMCIDUMGNSR-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 125.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile?

The IUPAC name of 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile (CID 22710318) is 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile.

What is the SMILES notation for 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile?

The canonical SMILES for 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)OC(C)N5C)C(CCC#N)C3)cc2c1.

What is the InChIKey of 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile?

The InChIKey is PNZVMCIDUMGNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4S/c1-4-18-7-8-21-19(14-18)15-23(27-21)37(34,35)30-12-13-31(20(16-30)6-5-10-26)25(33)32-11-9-22-24(28-32)36-17(2)29(22)3/h1,7-8,14-15,17,20,27-28H,5-6,9,11-13,16H2,2-3H3.

What are the key properties of 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile?

3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile has a molecular weight of 523.62 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile is sourced from PubChem (CID 22710318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).