2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C16H21N5O4S2 — CID 126915325

About 2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126915325) has the molecular formula C16H21N5O4S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
• PubChem CID: 126915325
• Molecular Formula: C16H21N5O4S2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.10
• IUPAC Name: 2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
• SMILES: O=c1cc2c(nn1CCN1CCN(S(=O)(=O)c3cnoc3)CC1)CCSC2
• InChI: InChI=1S/C16H21N5O4S2/c22-16-9-13-12-26-8-1-15(13)18-21(16)7-4-19-2-5-20(6-3-19)27(23,24)14-10-17-25-11-14/h9-11H,1-8,12H2
• InChIKey: NKWTYGFTEBWHBS-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 101.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

The IUPAC name of 2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126915325) is 2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

What is the SMILES notation for 2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

The canonical SMILES for 2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is O=c1cc2c(nn1CCN1CCN(S(=O)(=O)c3cnoc3)CC1)CCSC2.

What is the InChIKey of 2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

The InChIKey is NKWTYGFTEBWHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S2/c22-16-9-13-12-26-8-1-15(13)18-21(16)7-4-19-2-5-20(6-3-19)27(23,24)14-10-17-25-11-14/h9-11H,1-8,12H2.

What are the key properties of 2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 411.51 g/mol, XLogP of 0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126915325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).