1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone

C20H25N3OS — CID 8699772

IUPAC1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone
SMILESCc1cc(C)c(-c2ccc(SCC(=O)N3CCCCC3)nn2)cc1C
InChIInChI=1S/C20H25N3OS/c1-14-11-16(3)17(12-15(14)2)18-7-8-19(22-21-18)25-13-20(24)23-9-5-4-6-10-23/h7-8,11-12H,4-6,9-10,13H2,1-3H3
InChIKeyLOSYFJYQTZZJCV-UHFFFAOYSA-N
MW355.51 g/mol
LogP4.17
Rot. Bonds4

About 1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone

1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone (PubChem CID 8699772) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone.

Molecular Properties

Compound Name1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone
PubChem CID8699772
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone
SMILESCc1cc(C)c(-c2ccc(SCC(=O)N3CCCCC3)nn2)cc1C
InChIInChI=1S/C20H25N3OS/c1-14-11-16(3)17(12-15(14)2)18-7-8-19(22-21-18)25-13-20(24)23-9-5-4-6-10-23/h7-8,11-12H,4-6,9-10,13H2,1-3H3
InChIKeyLOSYFJYQTZZJCV-UHFFFAOYSA-N
XLogP4.17
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone?
The IUPAC name of 1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone (CID 8699772) is 1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone.
What is the SMILES notation for 1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone?
The canonical SMILES for 1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone is Cc1cc(C)c(-c2ccc(SCC(=O)N3CCCCC3)nn2)cc1C.
What is the InChIKey of 1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone?
The InChIKey is LOSYFJYQTZZJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-14-11-16(3)17(12-15(14)2)18-7-8-19(22-21-18)25-13-20(24)23-9-5-4-6-10-23/h7-8,11-12H,4-6,9-10,13H2,1-3H3.
What are the key properties of 1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone?
1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone has a molecular weight of 355.51 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone is sourced from PubChem (CID 8699772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).