N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide

C21H22N2O4S — CID 16867345

IUPACN-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide
SMILESCCSc1ccccc1C(=O)NCc1cc(-c2ccc(OC)c(OC)c2)on1
InChIInChI=1S/C21H22N2O4S/c1-4-28-20-8-6-5-7-16(20)21(24)22-13-15-12-18(27-23-15)14-9-10-17(25-2)19(11-14)26-3/h5-12H,4,13H2,1-3H3,(H,22,24)
InChIKeyJAPZKNHQSDGIHG-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.40
Rot. Bonds8

About N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide

N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide (PubChem CID 16867345) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide
PubChem CID16867345
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide
SMILESCCSc1ccccc1C(=O)NCc1cc(-c2ccc(OC)c(OC)c2)on1
InChIInChI=1S/C21H22N2O4S/c1-4-28-20-8-6-5-7-16(20)21(24)22-13-15-12-18(27-23-15)14-9-10-17(25-2)19(11-14)26-3/h5-12H,4,13H2,1-3H3,(H,22,24)
InChIKeyJAPZKNHQSDGIHG-UHFFFAOYSA-N
XLogP4.40
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-fluorobenzamide
CID 16867253
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]naphthalene-2-carboxamide
CID 16867283
N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-methylsulfanylbenzamide
CID 16867217
4-tert-butyl-N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16867237
2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 16879298
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-(3-methylphenyl)acetamide
CID 16867314
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-ethylsulfanylbenzamide
CID 99903128
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide
CID 16867321
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-(4-ethoxyphenyl)acetamide
CID 16867310
N-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl]-2-methylsulfanylbenzamide
CID 27370196
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]cyclopentanecarboxamide
CID 16867224
2,4-dimethoxy-N-[[5-(4-phenylphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16867492

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide?
The IUPAC name of N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide (CID 16867345) is N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide.
What is the SMILES notation for N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide?
The canonical SMILES for N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide is CCSc1ccccc1C(=O)NCc1cc(-c2ccc(OC)c(OC)c2)on1.
What is the InChIKey of N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide?
The InChIKey is JAPZKNHQSDGIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-28-20-8-6-5-7-16(20)21(24)22-13-15-12-18(27-23-15)14-9-10-17(25-2)19(11-14)26-3/h5-12H,4,13H2,1-3H3,(H,22,24).
What are the key properties of N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide?
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide has a molecular weight of 398.48 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide is sourced from PubChem (CID 16867345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).