1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone

C20H23N5O2S2 — CID 86905128

About 1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone

1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone (PubChem CID 86905128) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
• PubChem CID: 86905128
• Molecular Formula: C20H23N5O2S2
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.13
• IUPAC Name: 1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
• SMILES: Cc1ccc(N2CCCN(C(=O)CSCc3cc(-c4cccs4)on3)CC2)nn1
• InChI: InChI=1S/C20H23N5O2S2/c1-15-5-6-19(22-21-15)24-7-3-8-25(10-9-24)20(26)14-28-13-16-12-17(27-23-16)18-4-2-11-29-18/h2,4-6,11-12H,3,7-10,13-14H2,1H3
• InChIKey: IACJJIWQEWNQAF-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 75.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone?

The IUPAC name of 1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone (CID 86905128) is 1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone.

What is the SMILES notation for 1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone?

The canonical SMILES for 1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone is Cc1ccc(N2CCCN(C(=O)CSCc3cc(-c4cccs4)on3)CC2)nn1.

What is the InChIKey of 1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone?

The InChIKey is IACJJIWQEWNQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-15-5-6-19(22-21-15)24-7-3-8-25(10-9-24)20(26)14-28-13-16-12-17(27-23-16)18-4-2-11-29-18/h2,4-6,11-12H,3,7-10,13-14H2,1H3.

What are the key properties of 1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone?

1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone has a molecular weight of 429.57 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone is sourced from PubChem (CID 86905128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).