[2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylate

C25H23FN4O4S — CID 138996715

IUPAC[2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCC(=O)N(c1ccc(C)cc1)c1nc(COC(=O)C2=NN(Cc3ccc(F)cc3)C(=O)CC2)cs1
InChIInChI=1S/C25H23FN4O4S/c1-16-3-9-21(10-4-16)30(17(2)31)25-27-20(15-35-25)14-34-24(33)22-11-12-23(32)29(28-22)13-18-5-7-19(26)8-6-18/h3-10,15H,11-14H2,1-2H3
InChIKeyYAQIQUDIBXWGHY-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.50
Rot. Bonds7

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

[2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 138996715) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is [2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID138996715
Molecular FormulaC25H23FN4O4S
Molecular Weight494.55 g/mol
Exact Mass494.14
IUPAC Name[2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCC(=O)N(c1ccc(C)cc1)c1nc(COC(=O)C2=NN(Cc3ccc(F)cc3)C(=O)CC2)cs1
InChIInChI=1S/C25H23FN4O4S/c1-16-3-9-21(10-4-16)30(17(2)31)25-27-20(15-35-25)14-34-24(33)22-11-12-23(32)29(28-22)13-18-5-7-19(26)8-6-18/h3-10,15H,11-14H2,1-2H3
InChIKeyYAQIQUDIBXWGHY-UHFFFAOYSA-N
XLogP4.50
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 55449621
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 41470422
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
CID 35840320
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703996
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936
N-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 55986998
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
N,1-bis[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55771101
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate
CID 7951391
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate
CID 16529408
N-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(4-fluorophenyl)acetamide;hydrochloride
CID 120909039
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010178

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 138996715) is [2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is CC(=O)N(c1ccc(C)cc1)c1nc(COC(=O)C2=NN(Cc3ccc(F)cc3)C(=O)CC2)cs1.
What is the InChIKey of [2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is YAQIQUDIBXWGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c1-16-3-9-21(10-4-16)30(17(2)31)25-27-20(15-35-25)14-34-24(33)22-11-12-23(32)29(28-22)13-18-5-7-19(26)8-6-18/h3-10,15H,11-14H2,1-2H3.
What are the key properties of [2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 138996715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).