N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide

C21H20N2O5S — CID 60606136

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)OCCO2)S(=O)Cc1coc(-c2ccccc2)n1
InChIInChI=1S/C21H20N2O5S/c1-14(20(24)22-16-7-8-18-19(11-16)27-10-9-26-18)29(25)13-17-12-28-21(23-17)15-5-3-2-4-6-15/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,24)
InChIKeyNSCADPHUEUCCGO-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.39
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide (PubChem CID 60606136) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide
PubChem CID60606136
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)OCCO2)S(=O)Cc1coc(-c2ccccc2)n1
InChIInChI=1S/C21H20N2O5S/c1-14(20(24)22-16-7-8-18-19(11-16)27-10-9-26-18)29(25)13-17-12-28-21(23-17)15-5-3-2-4-6-15/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,24)
InChIKeyNSCADPHUEUCCGO-UHFFFAOYSA-N
XLogP3.39
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide
CID 95593604
(2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide
CID 95351359
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 55580756
(2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 95329104
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methyl-1,3-oxazol-4-yl)propanamide
CID 110679338
N-phenyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide
CID 56808130
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710
(2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide
CID 95569960
5-(4-acetamidophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-1,3-oxazole-4-carboxamide
CID 70164829
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 16620648
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diphenylacetamide
CID 872269

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide (CID 60606136) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide is CC(C(=O)Nc1ccc2c(c1)OCCO2)S(=O)Cc1coc(-c2ccccc2)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide?
The InChIKey is NSCADPHUEUCCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-14(20(24)22-16-7-8-18-19(11-16)27-10-9-26-18)29(25)13-17-12-28-21(23-17)15-5-3-2-4-6-15/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide has a molecular weight of 412.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide is sourced from PubChem (CID 60606136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).