2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one

C16H25N3O4S — CID 55655130

IUPAC2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one
SMILESCCC1CCCN(C(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)C1
InChIInChI=1S/C16H25N3O4S/c1-2-12-4-3-8-18(10-12)16(21)14-5-6-15(20)19(17-14)13-7-9-24(22,23)11-13/h12-13H,2-11H2,1H3
InChIKeyHUQVGJGTSBBGQP-UHFFFAOYSA-N
MW355.46 g/mol
LogP0.80
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one

2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one (PubChem CID 55655130) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one
PubChem CID55655130
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one
SMILESCCC1CCCN(C(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)C1
InChIInChI=1S/C16H25N3O4S/c1-2-12-4-3-8-18(10-12)16(21)14-5-6-15(20)19(17-14)13-7-9-24(22,23)11-13/h12-13H,2-11H2,1H3
InChIKeyHUQVGJGTSBBGQP-UHFFFAOYSA-N
XLogP0.80
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-6-(4-propan-2-ylpiperazine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 55588982
2-(1,1-dioxothiolan-3-yl)-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55478862
6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one
CID 55474919
6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one
CID 42906130
2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55369202
6-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 95389723
2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one
CID 35261734
2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55396237
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[(2S)-pentan-2-yl]-4,5-dihydropyridazine-3-carboxamide
CID 30256924
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 94104533
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide
CID 47106876
6-(2,3-dihydroindole-1-carbonyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 7875808

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one (CID 55655130) is 2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one is CCC1CCCN(C(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one?
The InChIKey is HUQVGJGTSBBGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-2-12-4-3-8-18(10-12)16(21)14-5-6-15(20)19(17-14)13-7-9-24(22,23)11-13/h12-13H,2-11H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one?
2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one has a molecular weight of 355.46 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 55655130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).