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

C18H22FN3O5S — CID 46452054

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[3-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NCCCOc1ccccc1F)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C18H22FN3O5S/c19-14-4-1-2-5-16(14)27-10-3-9-20-18(24)15-6-7-17(23)22(21-15)13-8-11-28(25,26)12-13/h1-2,4-5,13H,3,6-12H2,(H,20,24)
InChIKeyZCBRHZCFAQOMGY-UHFFFAOYSA-N
MW411.46 g/mol
LogP0.88
Rot. Bonds7

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

1-(1,1-dioxothiolan-3-yl)-N-[3-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 46452054) has the molecular formula C18H22FN3O5S and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[3-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[3-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID46452054
Molecular FormulaC18H22FN3O5S
Molecular Weight411.46 g/mol
Exact Mass411.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[3-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NCCCOc1ccccc1F)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C18H22FN3O5S/c19-14-4-1-2-5-16(14)27-10-3-9-20-18(24)15-6-7-17(23)22(21-15)13-8-11-28(25,26)12-13/h1-2,4-5,13H,3,6-12H2,(H,20,24)
InChIKeyZCBRHZCFAQOMGY-UHFFFAOYSA-N
XLogP0.88
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[3-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[3-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 46452054) is 1-(1,1-dioxothiolan-3-yl)-N-[3-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[3-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[3-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is O=C(NCCCOc1ccccc1F)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[3-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is ZCBRHZCFAQOMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O5S/c19-14-4-1-2-5-16(14)27-10-3-9-20-18(24)15-6-7-17(23)22(21-15)13-8-11-28(25,26)12-13/h1-2,4-5,13H,3,6-12H2,(H,20,24).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[3-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-[3-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-[3-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 46452054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).