N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

C20H22F2N2O3S — CID 46423028

IUPACN-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C20H22F2N2O3S/c1-28-8-7-18(24-19(25)13-27-17-5-3-2-4-6-17)20(26)23-12-14-9-15(21)11-16(22)10-14/h2-6,9-11,18H,7-8,12-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyNGKZSEVSAZGLIN-UHFFFAOYSA-N
MW408.47 g/mol
LogP2.90
Rot. Bonds10

About N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 46423028) has the molecular formula C20H22F2N2O3S and a molecular weight of 408.47 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID46423028
Molecular FormulaC20H22F2N2O3S
Molecular Weight408.47 g/mol
Exact Mass408.13
IUPAC NameN-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C20H22F2N2O3S/c1-28-8-7-18(24-19(25)13-27-17-5-3-2-4-6-17)20(26)23-12-14-9-15(21)11-16(22)10-14/h2-6,9-11,18H,7-8,12-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyNGKZSEVSAZGLIN-UHFFFAOYSA-N
XLogP2.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide with MolForge

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Related Compounds

(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
(2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 34146017
(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9104887
methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate
CID 55847188
(2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide
CID 51954584
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570423
N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55954768
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
N-[2-(1H-indol-3-yl)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 55329559
N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
N-(5-acetamido-2-fluorophenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 55551210
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46613037

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (CID 46423028) is N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is CSCCC(NC(=O)COc1ccccc1)C(=O)NCc1cc(F)cc(F)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is NGKZSEVSAZGLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O3S/c1-28-8-7-18(24-19(25)13-27-17-5-3-2-4-6-17)20(26)23-12-14-9-15(21)11-16(22)10-14/h2-6,9-11,18H,7-8,12-13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 408.47 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 46423028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).