2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one

C19H23N3O5S — CID 35261734

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one
SMILESO=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCO[C@H](c2ccccc2)C1
InChIInChI=1S/C19H23N3O5S/c23-18-7-6-16(20-22(18)15-8-11-28(25,26)13-15)19(24)21-9-10-27-17(12-21)14-4-2-1-3-5-14/h1-5,15,17H,6-13H2/t15-,17+/m1/s1
InChIKeyVJTSLYWQSPVNFO-WBVHZDCISA-N
MW405.48 g/mol
LogP0.75
Rot. Bonds3

About 2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one

2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one (PubChem CID 35261734) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one
PubChem CID35261734
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one
SMILESO=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCO[C@H](c2ccccc2)C1
InChIInChI=1S/C19H23N3O5S/c23-18-7-6-16(20-22(18)15-8-11-28(25,26)13-15)19(24)21-9-10-27-17(12-21)14-4-2-1-3-5-14/h1-5,15,17H,6-13H2/t15-,17+/m1/s1
InChIKeyVJTSLYWQSPVNFO-WBVHZDCISA-N
XLogP0.75
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-phenylethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55478862
2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 55655130
2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55369202
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-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one
CID 51855671
6-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 95389723
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
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-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 30238305
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 22110716
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677684

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one (CID 35261734) is 2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one is O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCO[C@H](c2ccccc2)C1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one?
The InChIKey is VJTSLYWQSPVNFO-WBVHZDCISA-N. The full InChI is InChI=1S/C19H23N3O5S/c23-18-7-6-16(20-22(18)15-8-11-28(25,26)13-15)19(24)21-9-10-27-17(12-21)14-4-2-1-3-5-14/h1-5,15,17H,6-13H2/t15-,17+/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one?
2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one has a molecular weight of 405.48 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 35261734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).