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

C19H19FN4O4S2 — CID 42997421

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1sc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)nc1-c1ccc(F)cc1
InChIInChI=1S/C19H19FN4O4S2/c1-11-17(12-2-4-13(20)5-3-12)21-19(29-11)22-18(26)15-6-7-16(25)24(23-15)14-8-9-30(27,28)10-14/h2-5,14H,6-10H2,1H3,(H,21,22,26)
InChIKeyLKUORBWNWHURAW-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.36
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 42997421) has the molecular formula C19H19FN4O4S2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID42997421
Molecular FormulaC19H19FN4O4S2
Molecular Weight450.52 g/mol
Exact Mass450.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1sc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)nc1-c1ccc(F)cc1
InChIInChI=1S/C19H19FN4O4S2/c1-11-17(12-2-4-13(20)5-3-12)21-19(29-11)22-18(26)15-6-7-16(25)24(23-15)14-8-9-30(27,28)10-14/h2-5,14H,6-10H2,1H3,(H,21,22,26)
InChIKeyLKUORBWNWHURAW-UHFFFAOYSA-N
XLogP2.36
TPSA108.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 93224613
1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17442505
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42997118
N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 40952846
1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 78826199
N-(5-chloro-2-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25439081
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-methyl-2-pyridinyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25391678
N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 97161791
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42907329
N-(3-chloro-4-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25498808
5-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 43055844

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 42997421) is 1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is Cc1sc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)nc1-c1ccc(F)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is LKUORBWNWHURAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4S2/c1-11-17(12-2-4-13(20)5-3-12)21-19(29-11)22-18(26)15-6-7-16(25)24(23-15)14-8-9-30(27,28)10-14/h2-5,14H,6-10H2,1H3,(H,21,22,26).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 42997421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).