3-[1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile

C25H27N7O3S2 — CID 139897352

About 3-[1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile

3-[1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile (PubChem CID 139897352) has the molecular formula C25H27N7O3S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 3-[1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile
• PubChem CID: 139897352
• Molecular Formula: C25H27N7O3S2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.16
• IUPAC Name: 3-[1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]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)c4nc5c(s4)CN(C)N(C)C5)C(CCC#N)C3)cc2c1
• InChI: InChI=1S/C25H27N7O3S2/c1-4-17-7-8-20-18(12-17)13-23(27-20)37(34,35)31-10-11-32(19(14-31)6-5-9-26)25(33)24-28-21-15-29(2)30(3)16-22(21)36-24/h1,7-8,12-13,19,27H,5-6,10-11,14-16H2,2-3H3
• InChIKey: UIVZTYPPLGWCDE-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 116.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
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 3-[1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile?

The IUPAC name of 3-[1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile (CID 139897352) is 3-[1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]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-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile?

The canonical SMILES for 3-[1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]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)c4nc5c(s4)CN(C)N(C)C5)C(CCC#N)C3)cc2c1.

What is the InChIKey of 3-[1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile?

The InChIKey is UIVZTYPPLGWCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S2/c1-4-17-7-8-20-18(12-17)13-23(27-20)37(34,35)31-10-11-32(19(14-31)6-5-9-26)25(33)24-28-21-15-29(2)30(3)16-22(21)36-24/h1,7-8,12-13,19,27H,5-6,10-11,14-16H2,2-3H3.

What are the key properties of 3-[1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile?

3-[1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile has a molecular weight of 537.67 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile is sourced from PubChem (CID 139897352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).