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

C20H26N4O4S — CID 42906130

IUPAC6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one
SMILESO=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H26N4O4S/c25-19-7-6-18(21-24(19)17-8-13-29(27,28)15-17)20(26)23-11-9-22(10-12-23)14-16-4-2-1-3-5-16/h1-5,17H,6-15H2
InChIKeyWOGDZPWQHDIFBI-UHFFFAOYSA-N
MW418.52 g/mol
LogP0.50
Rot. Bonds4

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

6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one (PubChem CID 42906130) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one
PubChem CID42906130
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one
SMILESO=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H26N4O4S/c25-19-7-6-18(21-24(19)17-8-13-29(27,28)15-17)20(26)23-11-9-22(10-12-23)14-16-4-2-1-3-5-16/h1-5,17H,6-15H2
InChIKeyWOGDZPWQHDIFBI-UHFFFAOYSA-N
XLogP0.50
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55369202
6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one
CID 55474919
2-(1,1-dioxothiolan-3-yl)-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55478862
6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 30933642
2-(1,1-dioxothiolan-3-yl)-6-(4-propan-2-ylpiperazine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 55588982
2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one
CID 35261734
6-(2,3-dihydroindole-1-carbonyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 7875808
6-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 95389723
N-benzyl-1-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43030157
6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 30238305
2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 55655130
[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677728

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one (CID 42906130) is 6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one is O=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one?
The InChIKey is WOGDZPWQHDIFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c25-19-7-6-18(21-24(19)17-8-13-29(27,28)15-17)20(26)23-11-9-22(10-12-23)14-16-4-2-1-3-5-16/h1-5,17H,6-15H2.
What are the key properties of 6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one?
6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one has a molecular weight of 418.52 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 42906130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).