N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

C25H27ClN2O4S — CID 43025602

IUPACN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C25H27ClN2O4S/c1-28(16-21-12-13-23(32-21)18-8-10-19(26)11-9-18)25(30)22(14-15-33-2)27-24(29)17-31-20-6-4-3-5-7-20/h3-13,22H,14-17H2,1-2H3,(H,27,29)
InChIKeyDBVUMZOOXFAXFO-UHFFFAOYSA-N
MW487.02 g/mol
LogP4.88
Rot. Bonds11

About N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 43025602) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID43025602
Molecular FormulaC25H27ClN2O4S
Molecular Weight487.02 g/mol
Exact Mass486.14
IUPAC NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C25H27ClN2O4S/c1-28(16-21-12-13-23(32-21)18-8-10-19(26)11-9-18)25(30)22(14-15-33-2)27-24(29)17-31-20-6-4-3-5-7-20/h3-13,22H,14-17H2,1-2H3,(H,27,29)
InChIKeyDBVUMZOOXFAXFO-UHFFFAOYSA-N
XLogP4.88
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.02
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide with MolForge

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Related Compounds

(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 42905370
(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570415
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
(3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7909523
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24639191
N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-phenoxyacetamide
CID 24820045
(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8763742
2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67633402

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (CID 43025602) is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is DBVUMZOOXFAXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S/c1-28(16-21-12-13-23(32-21)18-8-10-19(26)11-9-18)25(30)22(14-15-33-2)27-24(29)17-31-20-6-4-3-5-7-20/h3-13,22H,14-17H2,1-2H3,(H,27,29).
What are the key properties of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 487.02 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 43025602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).