N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

C23H28F2N2O5S — CID 46613037

IUPACN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCOc1cc(CCNC(=O)C(CCSC)NC(=O)COc2ccccc2)ccc1OC(F)F
InChIInChI=1S/C23H28F2N2O5S/c1-30-20-14-16(8-9-19(20)32-23(24)25)10-12-26-22(29)18(11-13-33-2)27-21(28)15-31-17-6-4-3-5-7-17/h3-9,14,18,23H,10-13,15H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyVTWFJJMRWGJYPZ-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.27
Rot. Bonds14

About N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 46613037) has the molecular formula C23H28F2N2O5S and a molecular weight of 482.55 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID46613037
Molecular FormulaC23H28F2N2O5S
Molecular Weight482.55 g/mol
Exact Mass482.17
IUPAC NameN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCOc1cc(CCNC(=O)C(CCSC)NC(=O)COc2ccccc2)ccc1OC(F)F
InChIInChI=1S/C23H28F2N2O5S/c1-30-20-14-16(8-9-19(20)32-23(24)25)10-12-26-22(29)18(11-13-33-2)27-21(28)15-31-17-6-4-3-5-7-17/h3-9,14,18,23H,10-13,15H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyVTWFJJMRWGJYPZ-UHFFFAOYSA-N
XLogP3.27
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide with MolForge

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Related Compounds

N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42987174
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
2-(4-acetylphenoxy)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
CID 17424738
(2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 34146017
N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46423028
(2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide
CID 51954584
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-nitrophenoxy)acetamide
CID 8587220
N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001783
methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate
CID 55847188
(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9104887
N-[2-(1H-indol-3-yl)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 55329559
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (CID 46613037) is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is COc1cc(CCNC(=O)C(CCSC)NC(=O)COc2ccccc2)ccc1OC(F)F.
What is the InChIKey of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is VTWFJJMRWGJYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O5S/c1-30-20-14-16(8-9-19(20)32-23(24)25)10-12-26-22(29)18(11-13-33-2)27-21(28)15-31-17-6-4-3-5-7-17/h3-9,14,18,23H,10-13,15H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 482.55 g/mol, XLogP of 3.27, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 46613037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).