N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide

C22H22N2O4 — CID 55580756

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
SMILESCC(NC(=O)Cc1coc(-c2ccccc2)n1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H22N2O4/c1-15(17-8-9-19-20(12-17)27-11-5-10-26-19)23-21(25)13-18-14-28-22(24-18)16-6-3-2-4-7-16/h2-4,6-9,12,14-15H,5,10-11,13H2,1H3,(H,23,25)
InChIKeyBDKGTMOSNYMDJQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.92
Rot. Bonds5

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide (PubChem CID 55580756) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
PubChem CID55580756
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
SMILESCC(NC(=O)Cc1coc(-c2ccccc2)n1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H22N2O4/c1-15(17-8-9-19-20(12-17)27-11-5-10-26-19)23-21(25)13-18-14-28-22(24-18)16-6-3-2-4-7-16/h2-4,6-9,12,14-15H,5,10-11,13H2,1H3,(H,23,25)
InChIKeyBDKGTMOSNYMDJQ-UHFFFAOYSA-N
XLogP3.92
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 8850656
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide
CID 97020950
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 9100738
N-[1-(2-methylphenyl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 51262103
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 51095255
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 92540665
(2R)-2-[[2-(2-phenyl-1,3-oxazol-4-yl)acetyl]amino]propanamide
CID 94483610
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 91781696
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide
CID 60606136
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51205416
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 51177669

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide (CID 55580756) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide is CC(NC(=O)Cc1coc(-c2ccccc2)n1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide?
The InChIKey is BDKGTMOSNYMDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-15(17-8-9-19-20(12-17)27-11-5-10-26-19)23-21(25)13-18-14-28-22(24-18)16-6-3-2-4-7-16/h2-4,6-9,12,14-15H,5,10-11,13H2,1H3,(H,23,25).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide has a molecular weight of 378.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide is sourced from PubChem (CID 55580756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).