[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone

C25H28N8OS — CID 30839314

About [4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone

[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone (PubChem CID 30839314) has the molecular formula C25H28N8OS and a molecular weight of 488.62 g/mol. Its IUPAC name is [4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone
• PubChem CID: 30839314
• Molecular Formula: C25H28N8OS
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.21
• IUPAC Name: [4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone
• SMILES: O=C(C1CCN(c2ccc3nnnn3n2)CC1)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1
• InChI: InChI=1S/C25H28N8OS/c34-25(20-10-12-31(13-11-20)24-9-8-23-26-28-29-33(23)27-24)32-16-14-30(15-17-32)18-21-6-7-22(35-21)19-4-2-1-3-5-19/h1-9,20H,10-18H2
• InChIKey: KVYAHUHUSCQKJB-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 82.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone?

The IUPAC name of [4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone (CID 30839314) is [4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone.

What is the SMILES notation for [4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone?

The canonical SMILES for [4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2ccc3nnnn3n2)CC1)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1.

What is the InChIKey of [4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone?

The InChIKey is KVYAHUHUSCQKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8OS/c34-25(20-10-12-31(13-11-20)24-9-8-23-26-28-29-33(23)27-24)32-16-14-30(15-17-32)18-21-6-7-22(35-21)19-4-2-1-3-5-19/h1-9,20H,10-18H2.

What are the key properties of [4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone?

[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone has a molecular weight of 488.62 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 30839314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).