1-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide

C13H19N3O3S — CID 86265225

IUPAC1-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)NCCSC2CCOCC2)ccc1=O
InChIInChI=1S/C13H19N3O3S/c1-16-12(17)3-2-11(15-16)13(18)14-6-9-20-10-4-7-19-8-5-10/h2-3,10H,4-9H2,1H3,(H,14,18)
InChIKeyAUUMUIIMLSIKPY-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.42
Rot. Bonds5

About 1-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide

1-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide (PubChem CID 86265225) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide
PubChem CID86265225
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)NCCSC2CCOCC2)ccc1=O
InChIInChI=1S/C13H19N3O3S/c1-16-12(17)3-2-11(15-16)13(18)14-6-9-20-10-4-7-19-8-5-10/h2-3,10H,4-9H2,1H3,(H,14,18)
InChIKeyAUUMUIIMLSIKPY-UHFFFAOYSA-N
XLogP0.42
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide (CID 86265225) is 1-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide is Cn1nc(C(=O)NCCSC2CCOCC2)ccc1=O.
What is the InChIKey of 1-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is AUUMUIIMLSIKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-16-12(17)3-2-11(15-16)13(18)14-6-9-20-10-4-7-19-8-5-10/h2-3,10H,4-9H2,1H3,(H,14,18).
What are the key properties of 1-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide?
1-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 297.38 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 86265225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).