1-benzyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide

C22H17FN4O2S — CID 30280366

IUPAC1-benzyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide
SMILESCc1sc(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H17FN4O2S/c1-14-20(16-7-9-17(23)10-8-16)24-22(30-14)25-21(29)18-11-12-19(28)27(26-18)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,24,25,29)
InChIKeyOVBHBUDCZFLZRO-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.11
Rot. Bonds5

About 1-benzyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide

1-benzyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide (PubChem CID 30280366) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-benzyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide
PubChem CID30280366
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC Name1-benzyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide
SMILESCc1sc(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H17FN4O2S/c1-14-20(16-7-9-17(23)10-8-16)24-22(30-14)25-21(29)18-11-12-19(28)27(26-18)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,24,25,29)
InChIKeyOVBHBUDCZFLZRO-UHFFFAOYSA-N
XLogP4.11
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide (CID 30280366) is 1-benzyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide is Cc1sc(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)nc1-c1ccc(F)cc1.
What is the InChIKey of 1-benzyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide?
The InChIKey is OVBHBUDCZFLZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c1-14-20(16-7-9-17(23)10-8-16)24-22(30-14)25-21(29)18-11-12-19(28)27(26-18)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,24,25,29).
What are the key properties of 1-benzyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide?
1-benzyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 30280366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).