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

C22H31N3O4S — CID 46823932

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCC(C)c1ccc(C(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)C(C)C)cc1
InChIInChI=1S/C22H31N3O4S/c1-14(2)16-5-7-17(8-6-16)21(15(3)4)23-22(27)19-9-10-20(26)25(24-19)18-11-12-30(28,29)13-18/h5-8,14-15,18,21H,9-13H2,1-4H3,(H,23,27)
InChIKeyCQLMIBCOLLFMPC-UHFFFAOYSA-N
MW433.57 g/mol
LogP2.79
Rot. Bonds6

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

1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 46823932) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID46823932
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCC(C)c1ccc(C(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)C(C)C)cc1
InChIInChI=1S/C22H31N3O4S/c1-14(2)16-5-7-17(8-6-16)21(15(3)4)23-22(27)19-9-10-20(26)25(24-19)18-11-12-30(28,29)13-18/h5-8,14-15,18,21H,9-13H2,1-4H3,(H,23,27)
InChIKeyCQLMIBCOLLFMPC-UHFFFAOYSA-N
XLogP2.79
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43061802
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[(2S)-pentan-2-yl]-4,5-dihydropyridazine-3-carboxamide
CID 30256924
methyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate
CID 55437262
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
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51591875
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-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide
CID 55748295
N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate
CID 38714639
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-methyl-2-pyridinyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25391678
N-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 52515053

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 46823932) is 1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is CC(C)c1ccc(C(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)C(C)C)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is CQLMIBCOLLFMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-14(2)16-5-7-17(8-6-16)21(15(3)4)23-22(27)19-9-10-20(26)25(24-19)18-11-12-30(28,29)13-18/h5-8,14-15,18,21H,9-13H2,1-4H3,(H,23,27).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 433.57 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 46823932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).