6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide

C17H20N4O3S — CID 109118948

IUPAC6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
SMILESCN(Cc1ccccc1)c1ccc(C(=O)NC2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C17H20N4O3S/c1-21(11-13-5-3-2-4-6-13)16-8-7-15(19-20-16)17(22)18-14-9-10-25(23,24)12-14/h2-8,14H,9-12H2,1H3,(H,18,22)
InChIKeyOQHJCSMIYQFQSV-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.03
Rot. Bonds5

About 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide

6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide (PubChem CID 109118948) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
PubChem CID109118948
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
SMILESCN(Cc1ccccc1)c1ccc(C(=O)NC2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C17H20N4O3S/c1-21(11-13-5-3-2-4-6-13)16-8-7-15(19-20-16)17(22)18-14-9-10-25(23,24)12-14/h2-8,14H,9-12H2,1H3,(H,18,22)
InChIKeyOQHJCSMIYQFQSV-UHFFFAOYSA-N
XLogP1.03
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109369353
2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109256762
3-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110355698
6-[benzyl(methyl)amino]-N-(3-phenylpropyl)pyridazine-3-carboxamide
CID 109118961
(2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51684158
2-(dibenzylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51140167
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
CID 110852783
N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyethylamino)pyridazine-3-carboxamide
CID 109113749
1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 45192521
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide
CID 110705072

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide?
The IUPAC name of 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide (CID 109118948) is 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide is CN(Cc1ccccc1)c1ccc(C(=O)NC2CCS(=O)(=O)C2)nn1.
What is the InChIKey of 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide?
The InChIKey is OQHJCSMIYQFQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-21(11-13-5-3-2-4-6-13)16-8-7-15(19-20-16)17(22)18-14-9-10-25(23,24)12-14/h2-8,14H,9-12H2,1H3,(H,18,22).
What are the key properties of 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide?
6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide is sourced from PubChem (CID 109118948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).