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

C14H21N3OS — CID 103074102

IUPAC5-(4-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N2CCC(C)CC2)cc1=O
InChIInChI=1S/C14H21N3OS/c1-11-3-5-16(6-4-11)13-7-14(18)17(15-8-13)9-12(2)10-19/h7-8,11,19H,2-6,9-10H2,1H3
InChIKeyMZXCAWSVTWPWHL-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.97
Rot. Bonds4

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

5-(4-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (PubChem CID 103074102) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 5-(4-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
PubChem CID103074102
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name5-(4-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N2CCC(C)CC2)cc1=O
InChIInChI=1S/C14H21N3OS/c1-11-3-5-16(6-4-11)13-7-14(18)17(15-8-13)9-12(2)10-19/h7-8,11,19H,2-6,9-10H2,1H3
InChIKeyMZXCAWSVTWPWHL-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

2-(3-methyl-2-buten-1-yl)-5-(1-piperidinyl)-3(2H)-pyridazinone
CID 29023190
2-[2-(ethylthio)ethyl]-5-(1-piperidinyl)-3(2H)-pyridazinone
CID 29085418
2-[2-(Aminomethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 103073087
5-(Dimethylamino)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074098
5-Piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074099
5-(4-Methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074100
5-[Ethyl(methyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074101
5-[Methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074103
5-(4-Methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074105
5-(3-Methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074106
5-(Dimethylamino)-2-(9-sulfanylnonyl)pyridazin-3-one
CID 105344681
5-Methyl-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one
CID 106549186

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The IUPAC name of 5-(4-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (CID 103074102) is 5-(4-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.
What is the SMILES notation for 5-(4-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The canonical SMILES for 5-(4-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is C=C(CS)Cn1ncc(N2CCC(C)CC2)cc1=O.
What is the InChIKey of 5-(4-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The InChIKey is MZXCAWSVTWPWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-11-3-5-16(6-4-11)13-7-14(18)17(15-8-13)9-12(2)10-19/h7-8,11,19H,2-6,9-10H2,1H3.
What are the key properties of 5-(4-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
5-(4-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-(4-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is sourced from PubChem (CID 103074102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).