N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

C19H25N3O4S — CID 17394957

IUPACN-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCCCCc1ccc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C19H25N3O4S/c1-2-3-4-14-5-7-15(8-6-14)20-19(24)17-9-10-18(23)22(21-17)16-11-12-27(25,26)13-16/h5-8,16H,2-4,9-13H2,1H3,(H,20,24)
InChIKeyZQDGLPHYHHSAGZ-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.13
Rot. Bonds6

About N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 17394957) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID17394957
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC NameN-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCCCCc1ccc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C19H25N3O4S/c1-2-3-4-14-5-7-15(8-6-14)20-19(24)17-9-10-18(23)22(21-17)16-11-12-27(25,26)13-16/h5-8,16H,2-4,9-13H2,1H3,(H,20,24)
InChIKeyZQDGLPHYHHSAGZ-UHFFFAOYSA-N
XLogP2.13
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(4-ethoxyphenoxy)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30278526
N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42997131
N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46436817
[2-(4-ethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677698
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(9-ethylcarbazol-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 41093286
N-(3-chloro-4-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25498808
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[(2S)-pentan-2-yl]-4,5-dihydropyridazine-3-carboxamide
CID 30256924
1-(1,1-dioxothiolan-3-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42907323
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide
CID 55748295
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 8778815
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 N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 17394957) is N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is CCCCc1ccc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1.
What is the InChIKey of N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is ZQDGLPHYHHSAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-2-3-4-14-5-7-15(8-6-14)20-19(24)17-9-10-18(23)22(21-17)16-11-12-27(25,26)13-16/h5-8,16H,2-4,9-13H2,1H3,(H,20,24).
What are the key properties of N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 391.49 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 17394957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).