1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C20H33N3O4S — CID 46565636

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCCC(C)(C)C1CCC(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)CC1
InChIInChI=1S/C20H33N3O4S/c1-4-20(2,3)14-5-7-15(8-6-14)21-19(25)17-9-10-18(24)23(22-17)16-11-12-28(26,27)13-16/h14-16H,4-13H2,1-3H3,(H,21,25)
InChIKeyFHBZZMJRJDWCAY-UHFFFAOYSA-N
MW411.57 g/mol
LogP2.26
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 46565636) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID46565636
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCCC(C)(C)C1CCC(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)CC1
InChIInChI=1S/C20H33N3O4S/c1-4-20(2,3)14-5-7-15(8-6-14)21-19(25)17-9-10-18(24)23(22-17)16-11-12-28(26,27)13-16/h14-16H,4-13H2,1-3H3,(H,21,25)
InChIKeyFHBZZMJRJDWCAY-UHFFFAOYSA-N
XLogP2.26
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(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
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-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677622
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17490128
1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 86817163
N-[2-(cyclopentylcarbamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25485147
N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 40952846
N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17394957

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 46565636) is 1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is CCC(C)(C)C1CCC(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)CC1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is FHBZZMJRJDWCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-4-20(2,3)14-5-7-15(8-6-14)21-19(25)17-9-10-18(24)23(22-17)16-11-12-28(26,27)13-16/h14-16H,4-13H2,1-3H3,(H,21,25).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 411.57 g/mol, XLogP of 2.26, 5 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-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 46565636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).