N-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide

C20H20F2N4O2S — CID 112769383

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1ccccc1SCC#N)CC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C20H20F2N4O2S/c1-2-26(13-19(28)25-20-14(21)6-5-7-15(20)22)12-18(27)24-16-8-3-4-9-17(16)29-11-10-23/h3-9H,2,11-13H2,1H3,(H,24,27)(H,25,28)
InChIKeyNTYJWQVPNDXQAR-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.48
Rot. Bonds9

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide (PubChem CID 112769383) has the molecular formula C20H20F2N4O2S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide
PubChem CID112769383
Molecular FormulaC20H20F2N4O2S
Molecular Weight418.47 g/mol
Exact Mass418.13
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1ccccc1SCC#N)CC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C20H20F2N4O2S/c1-2-26(13-19(28)25-20-14(21)6-5-7-15(20)22)12-18(27)24-16-8-3-4-9-17(16)29-11-10-23/h3-9H,2,11-13H2,1H3,(H,24,27)(H,25,28)
InChIKeyNTYJWQVPNDXQAR-UHFFFAOYSA-N
XLogP3.48
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9105247
2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 78787950
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
2-[benzyl(2-phenylethyl)amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 78822832
N-(2-benzoylphenyl)-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide
CID 2464527
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739
N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9050056
N-(2,6-difluorophenyl)-2-[ethyl(2-hydroxyethyl)amino]acetamide
CID 60685460
N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 8797362
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18206876
2-[(2-amino-2-sulfanylideneethyl)-ethylamino]-N-(2-fluorophenyl)acetamide
CID 60729755
2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008696

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide (CID 112769383) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide is CCN(CC(=O)Nc1ccccc1SCC#N)CC(=O)Nc1c(F)cccc1F.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide?
The InChIKey is NTYJWQVPNDXQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2S/c1-2-26(13-19(28)25-20-14(21)6-5-7-15(20)22)12-18(27)24-16-8-3-4-9-17(16)29-11-10-23/h3-9H,2,11-13H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide has a molecular weight of 418.47 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide is sourced from PubChem (CID 112769383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).