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

C14H21N3OS — CID 103074106

IUPAC5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N2CCCC(C)C2)cc1=O
InChIInChI=1S/C14H21N3OS/c1-11-4-3-5-16(8-11)13-6-14(18)17(15-7-13)9-12(2)10-19/h6-7,11,19H,2-5,8-10H2,1H3
InChIKeyWQJLHNGWWGQMHW-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.97
Rot. Bonds4

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

5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (PubChem CID 103074106) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
PubChem CID103074106
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N2CCCC(C)C2)cc1=O
InChIInChI=1S/C14H21N3OS/c1-11-4-3-5-16(8-11)13-6-14(18)17(15-7-13)9-12(2)10-19/h6-7,11,19H,2-5,8-10H2,1H3
InChIKeyWQJLHNGWWGQMHW-UHFFFAOYSA-N
XLogP1.97
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(3-methylpiperidin-1-yl)-2-(2-oxopropyl)pyridazin-3-one
CID 114396319
2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile
CID 114395748
2-(2-hydroxybutyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114396727
2-[(2S)-2-aminopropyl]-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 104920926
2-(2-hydroxypentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114397165
2-[(5-bromothiophen-2-yl)methyl]-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114396985
3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
CID 114394160
2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114394158
2-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114395614
2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114394465
2-(2-aminopentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114395377
5-(3-methylpiperidin-1-yl)-2-(piperidin-3-ylmethyl)pyridazin-3-one
CID 114395972

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The IUPAC name of 5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (CID 103074106) is 5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.
What is the SMILES notation for 5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The canonical SMILES for 5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is C=C(CS)Cn1ncc(N2CCCC(C)C2)cc1=O.
What is the InChIKey of 5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The InChIKey is WQJLHNGWWGQMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-11-4-3-5-16(8-11)13-6-14(18)17(15-7-13)9-12(2)10-19/h6-7,11,19H,2-5,8-10H2,1H3.
What are the key properties of 5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one has a molecular weight of 279.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is sourced from PubChem (CID 103074106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).