4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide

C24H24N4O3S — CID 86873665

IUPAC4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(CC(=O)Nc2ccccc2SCC#N)Cc2ccco2)cc1
InChIInChI=1S/C24H24N4O3S/c1-26-24(30)19-10-8-18(9-11-19)15-28(16-20-5-4-13-31-20)17-23(29)27-21-6-2-3-7-22(21)32-14-12-25/h2-11,13H,14-17H2,1H3,(H,26,30)(H,27,29)
InChIKeyFSKVVHOWXOJPBT-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.90
Rot. Bonds10

About 4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide

4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide (PubChem CID 86873665) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide
PubChem CID86873665
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(CC(=O)Nc2ccccc2SCC#N)Cc2ccco2)cc1
InChIInChI=1S/C24H24N4O3S/c1-26-24(30)19-10-8-18(9-11-19)15-28(16-20-5-4-13-31-20)17-23(29)27-21-6-2-3-7-22(21)32-14-12-25/h2-11,13H,14-17H2,1H3,(H,26,30)(H,27,29)
InChIKeyFSKVVHOWXOJPBT-UHFFFAOYSA-N
XLogP3.90
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide with MolForge

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Related Compounds

4-[[furan-2-ylmethyl-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]amino]methyl]-N-methylbenzamide
CID 42947752
4-[[[2-(dibenzylamino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide
CID 30798139
2-[benzyl(2-phenylethyl)amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 78822832
N-[2-(cyanomethylsulfanyl)phenyl]-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780898
4-[[[2-(2-bromoanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide
CID 34943710
4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 37213846
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
ethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate
CID 30798209
N-cyclopropyl-4-[[[2-(2-ethoxyanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]benzamide
CID 30798223
N-cyclopropyl-4-[[[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]benzamide
CID 34216209
2-[bis(furan-2-ylmethyl)amino]-N-methylacetamide
CID 27118866

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide (CID 86873665) is 4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(CC(=O)Nc2ccccc2SCC#N)Cc2ccco2)cc1.
What is the InChIKey of 4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide?
The InChIKey is FSKVVHOWXOJPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-26-24(30)19-10-8-18(9-11-19)15-28(16-20-5-4-13-31-20)17-23(29)27-21-6-2-3-7-22(21)32-14-12-25/h2-11,13H,14-17H2,1H3,(H,26,30)(H,27,29).
What are the key properties of 4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide?
4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide has a molecular weight of 448.55 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 86873665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).