N-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide

C20H24F2N2O5S — CID 43003342

IUPACN-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCOc1cc(CN(C)C(=O)C(CCSC)NC(=O)c2ccco2)ccc1OC(F)F
InChIInChI=1S/C20H24F2N2O5S/c1-24(12-13-6-7-15(29-20(21)22)17(11-13)27-2)19(26)14(8-10-30-3)23-18(25)16-5-4-9-28-16/h4-7,9,11,14,20H,8,10,12H2,1-3H3,(H,23,25)
InChIKeyLMKAUDWKQWDLQI-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.40
Rot. Bonds11

About N-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 43003342) has the molecular formula C20H24F2N2O5S and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID43003342
Molecular FormulaC20H24F2N2O5S
Molecular Weight442.48 g/mol
Exact Mass442.14
IUPAC NameN-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCOc1cc(CN(C)C(=O)C(CCSC)NC(=O)c2ccco2)ccc1OC(F)F
InChIInChI=1S/C20H24F2N2O5S/c1-24(12-13-6-7-15(29-20(21)22)17(11-13)27-2)19(26)14(8-10-30-3)23-18(25)16-5-4-9-28-16/h4-7,9,11,14,20H,8,10,12H2,1-3H3,(H,23,25)
InChIKeyLMKAUDWKQWDLQI-UHFFFAOYSA-N
XLogP3.40
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 25163723
N-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylcarbamoyl]phenyl]furan-2-carboxamide
CID 27781098
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide
CID 55834171
N-[1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 55619064
N-[(2R)-1-(4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 2438761
(2S)-2-amino-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-3-phenylpropanamide
CID 119285861
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea
CID 55505837
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-hydroxy-N-methylbenzamide
CID 31153420
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
N-[(2R)-1-[2-(furan-2-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9476897
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46613037
[4-[3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate
CID 2818039

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 43003342) is N-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is COc1cc(CN(C)C(=O)C(CCSC)NC(=O)c2ccco2)ccc1OC(F)F.
What is the InChIKey of N-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is LMKAUDWKQWDLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O5S/c1-24(12-13-6-7-15(29-20(21)22)17(11-13)27-2)19(26)14(8-10-30-3)23-18(25)16-5-4-9-28-16/h4-7,9,11,14,20H,8,10,12H2,1-3H3,(H,23,25).
What are the key properties of N-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 43003342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).