1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C16H18FN3O4S — CID 8869766

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NCc1ccccc1F)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C16H18FN3O4S/c17-13-4-2-1-3-11(13)9-18-16(22)14-5-6-15(21)20(19-14)12-7-8-25(23,24)10-12/h1-4,12H,5-10H2,(H,18,22)/t12-/m0/s1
InChIKeyNAVNTDWCYCIVEG-LBPRGKRZSA-N
MW367.40 g/mol
LogP0.61
Rot. Bonds4

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

1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 8869766) has the molecular formula C16H18FN3O4S and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID8869766
Molecular FormulaC16H18FN3O4S
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NCc1ccccc1F)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C16H18FN3O4S/c17-13-4-2-1-3-11(13)9-18-16(22)14-5-6-15(21)20(19-14)12-7-8-25(23,24)10-12/h1-4,12H,5-10H2,(H,18,22)/t12-/m0/s1
InChIKeyNAVNTDWCYCIVEG-LBPRGKRZSA-N
XLogP0.61
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 8869766) is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is O=C(NCc1ccccc1F)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is NAVNTDWCYCIVEG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18FN3O4S/c17-13-4-2-1-3-11(13)9-18-16(22)14-5-6-15(21)20(19-14)12-7-8-25(23,24)10-12/h1-4,12H,5-10H2,(H,18,22)/t12-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 367.40 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 8869766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).