3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane

C18H22FN3S — CID 133311303

IUPAC3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane
SMILESCCSC1CCCCN(c2ccc(-c3ccc(F)cc3)nn2)C1
InChIInChI=1S/C18H22FN3S/c1-2-23-16-5-3-4-12-22(13-16)18-11-10-17(20-21-18)14-6-8-15(19)9-7-14/h6-11,16H,2-5,12-13H2,1H3
InChIKeySERABWBTRJNAKV-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.39
Rot. Bonds4

About 3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane

3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane (PubChem CID 133311303) has the molecular formula C18H22FN3S and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane.

Molecular Properties

Compound Name3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane
PubChem CID133311303
Molecular FormulaC18H22FN3S
Molecular Weight331.46 g/mol
Exact Mass331.15
IUPAC Name3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane
SMILESCCSC1CCCCN(c2ccc(-c3ccc(F)cc3)nn2)C1
InChIInChI=1S/C18H22FN3S/c1-2-23-16-5-3-4-12-22(13-16)18-11-10-17(20-21-18)14-6-8-15(19)9-7-14/h6-11,16H,2-5,12-13H2,1H3
InChIKeySERABWBTRJNAKV-UHFFFAOYSA-N
XLogP4.39
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(4-fluorophenyl)pyridazin-3-yl]pyrrolidin-3-ol
CID 56770273
1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-propyl-1,4-diazepane
CID 133314322
1-[6-(4-ethylphenyl)pyridazin-3-yl]piperidin-3-ol
CID 56770757
3-(4-cyclohexyloxypiperidin-1-yl)-6-(4-fluorophenyl)pyridazine
CID 133278346
1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-amine
CID 56770269
3-(4-fluorophenyl)-6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridazine
CID 133448850
3-(4-fluorophenyl)-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyridazine
CID 133341779
1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 53004866
3-(4-fluorophenyl)-6-[(3R)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyridazine
CID 97195094
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 30866322
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 30866325
(3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-pyridin-4-ylpiperidine-3-carboxamide
CID 30353337

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane?
The IUPAC name of 3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane (CID 133311303) is 3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane.
What is the SMILES notation for 3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane?
The canonical SMILES for 3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane is CCSC1CCCCN(c2ccc(-c3ccc(F)cc3)nn2)C1.
What is the InChIKey of 3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane?
The InChIKey is SERABWBTRJNAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3S/c1-2-23-16-5-3-4-12-22(13-16)18-11-10-17(20-21-18)14-6-8-15(19)9-7-14/h6-11,16H,2-5,12-13H2,1H3.
What are the key properties of 3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane?
3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane has a molecular weight of 331.46 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane is sourced from PubChem (CID 133311303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).