2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide

C20H23FN2O4S — CID 55328911

IUPAC2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(CN(C)C(=O)CSCC(=O)Nc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C20H23FN2O4S/c1-23(11-14-4-9-17(26-2)10-18(14)27-3)20(25)13-28-12-19(24)22-16-7-5-15(21)6-8-16/h4-10H,11-13H2,1-3H3,(H,22,24)
InChIKeyYKPGIZWLLPKERJ-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.17
Rot. Bonds9

About 2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide

2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 55328911) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID55328911
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(CN(C)C(=O)CSCC(=O)Nc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C20H23FN2O4S/c1-23(11-14-4-9-17(26-2)10-18(14)27-3)20(25)13-28-12-19(24)22-16-7-5-15(21)6-8-16/h4-10H,11-13H2,1-3H3,(H,22,24)
InChIKeyYKPGIZWLLPKERJ-UHFFFAOYSA-N
XLogP3.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9183230
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111297383
2-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)acetamide
CID 9400761
N-(4-fluorophenyl)-2-[2-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanylacetamide
CID 55364369
2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 31214668
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
2-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 31306223
(2R)-2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 2689336
N-(4-fluorophenyl)-2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetamide
CID 24536642
2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 9298853
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-(4-fluorophenyl)acetamide
CID 8965975
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2698960

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide (CID 55328911) is 2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide is COc1ccc(CN(C)C(=O)CSCC(=O)Nc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is YKPGIZWLLPKERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-23(11-14-4-9-17(26-2)10-18(14)27-3)20(25)13-28-12-19(24)22-16-7-5-15(21)6-8-16/h4-10H,11-13H2,1-3H3,(H,22,24).
What are the key properties of 2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 406.48 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 55328911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).