2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

C25H24FN3O3S — CID 20970650

IUPAC2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc3c(c2)NC(=O)C(CSCc2ccc(F)cc2)N3)c1
InChIInChI=1S/C25H24FN3O3S/c1-32-20-4-2-3-17(11-20)13-27-24(30)18-7-10-21-22(12-18)29-25(31)23(28-21)15-33-14-16-5-8-19(26)9-6-16/h2-12,23,28H,13-15H2,1H3,(H,27,30)(H,29,31)
InChIKeyXQPJTHQEEYFXGL-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.43
Rot. Bonds8

About 2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 20970650) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID20970650
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Name2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc3c(c2)NC(=O)C(CSCc2ccc(F)cc2)N3)c1
InChIInChI=1S/C25H24FN3O3S/c1-32-20-4-2-3-17(11-20)13-27-24(30)18-7-10-21-22(12-18)29-25(31)23(28-21)15-33-14-16-5-8-19(26)9-6-16/h2-12,23,28H,13-15H2,1H3,(H,27,30)(H,29,31)
InChIKeyXQPJTHQEEYFXGL-UHFFFAOYSA-N
XLogP4.43
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide with MolForge

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23768568
(2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 98363710
N-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20967543
(2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 975592
3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzamide
CID 9088186
3,4-difluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 30491738
N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20967290
2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20967292
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
(3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 92505338
3-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-1H-indazole-6-carboxamide
CID 22260682
N-[(3-methoxyphenyl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103762651

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (CID 20970650) is 2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is COc1cccc(CNC(=O)c2ccc3c(c2)NC(=O)C(CSCc2ccc(F)cc2)N3)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is XQPJTHQEEYFXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-32-20-4-2-3-17(11-20)13-27-24(30)18-7-10-21-22(12-18)29-25(31)23(28-21)15-33-14-16-5-8-19(26)9-6-16/h2-12,23,28H,13-15H2,1H3,(H,27,30)(H,29,31).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 20970650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).