N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide

C12H18N4O4S — CID 109113749

IUPACN-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide
SMILESCOCCNc1ccc(C(=O)NC2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C12H18N4O4S/c1-20-6-5-13-11-3-2-10(15-16-11)12(17)14-9-4-7-21(18,19)8-9/h2-3,9H,4-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyMJLCGQDBTYWOEU-UHFFFAOYSA-N
MW314.37 g/mol
LogP-0.55
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide (PubChem CID 109113749) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide
PubChem CID109113749
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide
SMILESCOCCNc1ccc(C(=O)NC2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C12H18N4O4S/c1-20-6-5-13-11-3-2-10(15-16-11)12(17)14-9-4-7-21(18,19)8-9/h2-3,9H,4-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyMJLCGQDBTYWOEU-UHFFFAOYSA-N
XLogP-0.55
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-6-(2-methoxyethylamino)pyridazine-3-carboxamide
CID 109112980
6-(3,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
CID 109122922
1-cyclopropyl-3-[6-(2-methoxyethylamino)pyridazin-3-yl]urea
CID 113039466
6-(2-chloro-4,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
CID 109122888
N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
CID 110852783
6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
CID 109118948
N-(1,1-dioxothiolan-3-yl)-6-(propylamino)pyrimidine-4-carboxamide
CID 109338288
N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide
CID 109284908
6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-methoxyphenyl)pyridazine-3-carboxamide
CID 109122803
6-[2-(2-methoxyethoxy)ethylamino]-N-methylpyridazine-3-carboxamide
CID 79207000
6-(2-methoxyethylamino)-N,N-dipropylpyridazine-3-carboxamide
CID 109113786
N-cycloheptyl-6-(ethylamino)pyridazine-3-carboxamide
CID 55042572

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide (CID 109113749) is N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide is COCCNc1ccc(C(=O)NC2CCS(=O)(=O)C2)nn1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide?
The InChIKey is MJLCGQDBTYWOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-20-6-5-13-11-3-2-10(15-16-11)12(17)14-9-4-7-21(18,19)8-9/h2-3,9H,4-8H2,1H3,(H,13,16)(H,14,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide has a molecular weight of 314.37 g/mol, XLogP of -0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide is sourced from PubChem (CID 109113749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).