1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide

C20H27N3O5S — CID 55748295

IUPAC1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide
SMILESCC(C)OCc1ccc(CNC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C20H27N3O5S/c1-14(2)28-12-16-5-3-15(4-6-16)11-21-20(25)18-7-8-19(24)23(22-18)17-9-10-29(26,27)13-17/h3-6,14,17H,7-13H2,1-2H3,(H,21,25)
InChIKeyWIRQXOJYQGATDJ-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.39
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide (PubChem CID 55748295) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide
PubChem CID55748295
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide
SMILESCC(C)OCc1ccc(CNC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C20H27N3O5S/c1-14(2)28-12-16-5-3-15(4-6-16)11-21-20(25)18-7-8-19(24)23(22-18)17-9-10-29(26,27)13-17/h3-6,14,17H,7-13H2,1-2H3,(H,21,25)
InChIKeyWIRQXOJYQGATDJ-UHFFFAOYSA-N
XLogP1.39
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30764639
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
CID 53369622
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide
CID 47106876
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30282687
N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17394957
1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46823932
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[(2S)-pentan-2-yl]-4,5-dihydropyridazine-3-carboxamide
CID 30256924
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide
CID 94104187
N-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55336983
(4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677743
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 52506814
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 8778813

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide (CID 55748295) is 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide is CC(C)OCc1ccc(CNC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is WIRQXOJYQGATDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-14(2)28-12-16-5-3-15(4-6-16)11-21-20(25)18-7-8-19(24)23(22-18)17-9-10-29(26,27)13-17/h3-6,14,17H,7-13H2,1-2H3,(H,21,25).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 55748295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).