N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid

C20H22FN3O6S — CID 15945240

IUPACN-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid
SMILESCSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1F.O=C(O)C(=O)O
InChIInChI=1S/C18H20FN3O2S.C2H2O4/c1-22(11-17(23)20-14-8-4-3-7-13(14)19)12-18(24)21-15-9-5-6-10-16(15)25-2;3-1(4)2(5)6/h3-10H,11-12H2,1-2H3,(H,20,23)(H,21,24);(H,3,4)(H,5,6)
InChIKeyUGPBYPYSHGQQNT-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.21
Rot. Bonds7

About N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid

N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid (PubChem CID 15945240) has the molecular formula C20H22FN3O6S and a molecular weight of 451.48 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid
PubChem CID15945240
Molecular FormulaC20H22FN3O6S
Molecular Weight451.48 g/mol
Exact Mass451.12
IUPAC NameN-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid
SMILESCSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1F.O=C(O)C(=O)O
InChIInChI=1S/C18H20FN3O2S.C2H2O4/c1-22(11-17(23)20-14-8-4-3-7-13(14)19)12-18(24)21-15-9-5-6-10-16(15)25-2;3-1(4)2(5)6/h3-10H,11-12H2,1-2H3,(H,20,23)(H,21,24);(H,3,4)(H,5,6)
InChIKeyUGPBYPYSHGQQNT-UHFFFAOYSA-N
XLogP2.21
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9049169
3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987825
N-(4-chlorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 4806218
N-(3-fluoro-4-methylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 40714282
2-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]-N-phenylbenzamide
CID 2469957
2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 38214269
N-(4-acetylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 9105977
2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9105247
2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 2698816
2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 8558876
N-[2-(difluoromethylsulfanyl)phenyl]-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 18196296
2-[methyl(2-methylsulfonylethyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 47104704

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid?
The IUPAC name of N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid (CID 15945240) is N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid.
What is the SMILES notation for N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid?
The canonical SMILES for N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid is CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1F.O=C(O)C(=O)O.
What is the InChIKey of N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid?
The InChIKey is UGPBYPYSHGQQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S.C2H2O4/c1-22(11-17(23)20-14-8-4-3-7-13(14)19)12-18(24)21-15-9-5-6-10-16(15)25-2;3-1(4)2(5)6/h3-10H,11-12H2,1-2H3,(H,20,23)(H,21,24);(H,3,4)(H,5,6).
What are the key properties of N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid?
N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid has a molecular weight of 451.48 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid is sourced from PubChem (CID 15945240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).