1-(azepan-1-yl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylethanone

C16H19N3O2S — CID 7207196

IUPAC1-(azepan-1-yl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylethanone
SMILESO=C(CSc1ccc(-c2ccco2)nn1)N1CCCCCC1
InChIInChI=1S/C16H19N3O2S/c20-16(19-9-3-1-2-4-10-19)12-22-15-8-7-13(17-18-15)14-6-5-11-21-14/h5-8,11H,1-4,9-10,12H2
InChIKeyONQVKAPKFWAXET-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.23
Rot. Bonds4

About 1-(azepan-1-yl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylethanone

1-(azepan-1-yl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylethanone (PubChem CID 7207196) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylethanone
PubChem CID7207196
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-(azepan-1-yl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylethanone
SMILESO=C(CSc1ccc(-c2ccco2)nn1)N1CCCCCC1
InChIInChI=1S/C16H19N3O2S/c20-16(19-9-3-1-2-4-10-19)12-22-15-8-7-13(17-18-15)14-6-5-11-21-14/h5-8,11H,1-4,9-10,12H2
InChIKeyONQVKAPKFWAXET-UHFFFAOYSA-N
XLogP3.23
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylethanone (CID 7207196) is 1-(azepan-1-yl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylethanone is O=C(CSc1ccc(-c2ccco2)nn1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylethanone?
The InChIKey is ONQVKAPKFWAXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-16(19-9-3-1-2-4-10-19)12-22-15-8-7-13(17-18-15)14-6-5-11-21-14/h5-8,11H,1-4,9-10,12H2.
What are the key properties of 1-(azepan-1-yl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylethanone?
1-(azepan-1-yl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylethanone has a molecular weight of 317.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylethanone is sourced from PubChem (CID 7207196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).