6-(3-fluoro-4-methoxyphenyl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridazin-3-one

C21H20FN3O3S — CID 16668839

IUPAC6-(3-fluoro-4-methoxyphenyl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(C3CCN(C(=O)c4cccs4)CC3)n2)cc1F
InChIInChI=1S/C21H20FN3O3S/c1-28-18-6-4-14(13-16(18)22)17-5-7-20(26)25(23-17)15-8-10-24(11-9-15)21(27)19-3-2-12-29-19/h2-7,12-13,15H,8-11H2,1H3
InChIKeyXHIQTLHYBQRULB-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.60
Rot. Bonds4

About 6-(3-fluoro-4-methoxyphenyl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridazin-3-one

6-(3-fluoro-4-methoxyphenyl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridazin-3-one (PubChem CID 16668839) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 6-(3-fluoro-4-methoxyphenyl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3-fluoro-4-methoxyphenyl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridazin-3-one
PubChem CID16668839
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name6-(3-fluoro-4-methoxyphenyl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(C3CCN(C(=O)c4cccs4)CC3)n2)cc1F
InChIInChI=1S/C21H20FN3O3S/c1-28-18-6-4-14(13-16(18)22)17-5-7-20(26)25(23-17)15-8-10-24(11-9-15)21(27)19-3-2-12-29-19/h2-7,12-13,15H,8-11H2,1H3
InChIKeyXHIQTLHYBQRULB-UHFFFAOYSA-N
XLogP3.60
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridazin-3-one?
The IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridazin-3-one (CID 16668839) is 6-(3-fluoro-4-methoxyphenyl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridazin-3-one.
What is the SMILES notation for 6-(3-fluoro-4-methoxyphenyl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridazin-3-one?
The canonical SMILES for 6-(3-fluoro-4-methoxyphenyl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridazin-3-one is COc1ccc(-c2ccc(=O)n(C3CCN(C(=O)c4cccs4)CC3)n2)cc1F.
What is the InChIKey of 6-(3-fluoro-4-methoxyphenyl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridazin-3-one?
The InChIKey is XHIQTLHYBQRULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-28-18-6-4-14(13-16(18)22)17-5-7-20(26)25(23-17)15-8-10-24(11-9-15)21(27)19-3-2-12-29-19/h2-7,12-13,15H,8-11H2,1H3.
What are the key properties of 6-(3-fluoro-4-methoxyphenyl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridazin-3-one?
6-(3-fluoro-4-methoxyphenyl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridazin-3-one has a molecular weight of 413.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-methoxyphenyl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridazin-3-one is sourced from PubChem (CID 16668839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).