5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one

C15H23N3OS — CID 114399120

IUPAC5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one
SMILESCC1CCN(c2cnn(CC3(CS)CC3)c(=O)c2)CC1
InChIInChI=1S/C15H23N3OS/c1-12-2-6-17(7-3-12)13-8-14(19)18(16-9-13)10-15(11-20)4-5-15/h8-9,12,20H,2-7,10-11H2,1H3
InChIKeyIKURFHZGVQUZLS-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.19
Rot. Bonds4

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

5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one (PubChem CID 114399120) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one
PubChem CID114399120
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one
SMILESCC1CCN(c2cnn(CC3(CS)CC3)c(=O)c2)CC1
InChIInChI=1S/C15H23N3OS/c1-12-2-6-17(7-3-12)13-8-14(19)18(16-9-13)10-15(11-20)4-5-15/h8-9,12,20H,2-7,10-11H2,1H3
InChIKeyIKURFHZGVQUZLS-UHFFFAOYSA-N
XLogP2.19
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 114394395
5-(2,2-dimethylmorpholin-4-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one
CID 114399199
2-(3-hydroxy-2-methylpropyl)-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 114396617
2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide
CID 114395835
2-[1-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]cyclopropyl]acetonitrile
CID 114395668
2-amino-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114394073
5-(4-methylpiperidin-1-yl)-2-[2-(2-methylpropylamino)ethyl]pyridazin-3-one
CID 114397711
3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
CID 114394075
5-(dimethylamino)-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one
CID 114398821
2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-prop-2-ynylacetamide
CID 114396762
2-[3-methoxy-2-(methylamino)propyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 107506454
5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one
CID 114399059

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one?
The IUPAC name of 5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one (CID 114399120) is 5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one.
What is the SMILES notation for 5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one?
The canonical SMILES for 5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one is CC1CCN(c2cnn(CC3(CS)CC3)c(=O)c2)CC1.
What is the InChIKey of 5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one?
The InChIKey is IKURFHZGVQUZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-12-2-6-17(7-3-12)13-8-14(19)18(16-9-13)10-15(11-20)4-5-15/h8-9,12,20H,2-7,10-11H2,1H3.
What are the key properties of 5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one?
5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one has a molecular weight of 293.44 g/mol, XLogP of 2.19, 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-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one is sourced from PubChem (CID 114399120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).