1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C19H25N3O6S — CID 51591875

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCOc1ccc(OC[C@@H](C)NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C19H25N3O6S/c1-13(11-28-16-5-3-15(27-2)4-6-16)20-19(24)17-7-8-18(23)22(21-17)14-9-10-29(25,26)12-14/h3-6,13-14H,7-12H2,1-2H3,(H,20,24)/t13-,14+/m1/s1
InChIKeyFPHZDMDIOGYDEE-KGLIPLIRSA-N
MW423.49 g/mol
LogP0.74
Rot. Bonds7

About 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 51591875) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID51591875
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCOc1ccc(OC[C@@H](C)NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C19H25N3O6S/c1-13(11-28-16-5-3-15(27-2)4-6-16)20-19(24)17-7-8-18(23)22(21-17)14-9-10-29(25,26)12-14/h3-6,13-14H,7-12H2,1-2H3,(H,20,24)/t13-,14+/m1/s1
InChIKeyFPHZDMDIOGYDEE-KGLIPLIRSA-N
XLogP0.74
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 51591875) is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is COc1ccc(OC[C@@H](C)NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is FPHZDMDIOGYDEE-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-13(11-28-16-5-3-15(27-2)4-6-16)20-19(24)17-7-8-18(23)22(21-17)14-9-10-29(25,26)12-14/h3-6,13-14H,7-12H2,1-2H3,(H,20,24)/t13-,14+/m1/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 51591875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).