5-(4-methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one

C14H21N3O2S — CID 103074105

IUPAC5-(4-methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N2CCC(OC)CC2)cc1=O
InChIInChI=1S/C14H21N3O2S/c1-11(10-20)9-17-14(18)7-12(8-15-17)16-5-3-13(19-2)4-6-16/h7-8,13,20H,1,3-6,9-10H2,2H3
InChIKeyVGCZYXWJEPEUNW-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.34
Rot. Bonds5

About 5-(4-methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one

5-(4-methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (PubChem CID 103074105) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-(4-methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
PubChem CID103074105
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name5-(4-methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N2CCC(OC)CC2)cc1=O
InChIInChI=1S/C14H21N3O2S/c1-11(10-20)9-17-14(18)7-12(8-15-17)16-5-3-13(19-2)4-6-16/h7-8,13,20H,1,3-6,9-10H2,2H3
InChIKeyVGCZYXWJEPEUNW-UHFFFAOYSA-N
XLogP1.34
TPSA47.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(Chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 103065891
2-[2-(Aminomethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 103073099
5-(4-Methoxypiperidin-1-yl)-2-[2-(methylaminomethyl)prop-2-enyl]pyridazin-3-one
CID 103073100
5-Piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074099
5-(4-Methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074102
5-(2,2-Dimethylmorpholin-4-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074104
5-(3-Methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074106
5-(3-Methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074107
2-(2-Bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 113579414
2-[4-(4-Methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile
CID 113579536
2-[4-(4-Methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde
CID 113579596
5-(4-Methoxypiperidin-1-yl)-2-(2-oxopropyl)pyridazin-3-one
CID 113579597

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The IUPAC name of 5-(4-methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (CID 103074105) is 5-(4-methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.
What is the SMILES notation for 5-(4-methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The canonical SMILES for 5-(4-methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is C=C(CS)Cn1ncc(N2CCC(OC)CC2)cc1=O.
What is the InChIKey of 5-(4-methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The InChIKey is VGCZYXWJEPEUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-11(10-20)9-17-14(18)7-12(8-15-17)16-5-3-13(19-2)4-6-16/h7-8,13,20H,1,3-6,9-10H2,2H3.
What are the key properties of 5-(4-methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
5-(4-methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one has a molecular weight of 295.41 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is sourced from PubChem (CID 103074105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).