3-(3-methylthiophen-2-yl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one

C25H36N6O2S — CID 122337089

About 3-(3-methylthiophen-2-yl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one

3-(3-methylthiophen-2-yl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one (PubChem CID 122337089) has the molecular formula C25H36N6O2S and a molecular weight of 484.67 g/mol. Its IUPAC name is 3-(3-methylthiophen-2-yl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3-methylthiophen-2-yl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 122337089
• Molecular Formula: C25H36N6O2S
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.26
• IUPAC Name: 3-(3-methylthiophen-2-yl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one
• SMILES: Cc1ccsc1CCC(=O)N1CCN(c2ccc(N3CCN(CC4CCCO4)CC3)nn2)CC1
• InChI: InChI=1S/C25H36N6O2S/c1-20-8-18-34-22(20)4-7-25(32)31-15-13-30(14-16-31)24-6-5-23(26-27-24)29-11-9-28(10-12-29)19-21-3-2-17-33-21/h5-6,8,18,21H,2-4,7,9-17,19H2,1H3
• InChIKey: WDEFQRYJCDCUDD-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 65.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylthiophen-2-yl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(3-methylthiophen-2-yl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one (CID 122337089) is 3-(3-methylthiophen-2-yl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(3-methylthiophen-2-yl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(3-methylthiophen-2-yl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one is Cc1ccsc1CCC(=O)N1CCN(c2ccc(N3CCN(CC4CCCO4)CC3)nn2)CC1.

What is the InChIKey of 3-(3-methylthiophen-2-yl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one?

The InChIKey is WDEFQRYJCDCUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O2S/c1-20-8-18-34-22(20)4-7-25(32)31-15-13-30(14-16-31)24-6-5-23(26-27-24)29-11-9-28(10-12-29)19-21-3-2-17-33-21/h5-6,8,18,21H,2-4,7,9-17,19H2,1H3.

What are the key properties of 3-(3-methylthiophen-2-yl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one?

3-(3-methylthiophen-2-yl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one has a molecular weight of 484.67 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methylthiophen-2-yl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 122337089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).