N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide

C21H20N2O4S — CID 87000763

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1coc(-c2ccccc2)n1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O4S/c24-20(22-9-8-15-6-7-18-19(10-15)27-14-26-18)13-28-12-17-11-25-21(23-17)16-4-2-1-3-5-16/h1-7,10-11H,8-9,12-14H2,(H,22,24)
InChIKeyYPPGFSRJPMZLGN-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.66
Rot. Bonds8

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide (PubChem CID 87000763) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
PubChem CID87000763
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1coc(-c2ccccc2)n1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O4S/c24-20(22-9-8-15-6-7-18-19(10-15)27-14-26-18)13-28-12-17-11-25-21(23-17)16-4-2-1-3-5-16/h1-7,10-11H,8-9,12-14H2,(H,22,24)
InChIKeyYPPGFSRJPMZLGN-UHFFFAOYSA-N
XLogP3.66
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminoethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 119385455
2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(2-pyridin-2-ylethyl)acetamide
CID 87000849
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553053
N-phenyl-2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]acetamide
CID 55990346
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide
CID 87011212
(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 97087268
N-[2-(3-fluorophenyl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 29292797
2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119394434
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 16503463
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-methylbutylsulfanyl)acetamide
CID 86836449
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 119223648
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-tert-butylsulfanylacetamide
CID 35371796

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide (CID 87000763) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide is O=C(CSCc1coc(-c2ccccc2)n1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is YPPGFSRJPMZLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-20(22-9-8-15-6-7-18-19(10-15)27-14-26-18)13-28-12-17-11-25-21(23-17)16-4-2-1-3-5-16/h1-7,10-11H,8-9,12-14H2,(H,22,24).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 87000763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).