(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

C18H15N3O5S — CID 8630704

IUPAC(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
SMILESO=C(CN1C(=O)CCOc2ccccc21)OCc1nc(-c2cccs2)no1
InChIInChI=1S/C18H15N3O5S/c22-16-7-8-24-13-5-2-1-4-12(13)21(16)10-17(23)25-11-15-19-18(20-26-15)14-6-3-9-27-14/h1-6,9H,7-8,10-11H2
InChIKeyWDLMDLFITSNGSF-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.66
Rot. Bonds5

About (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (PubChem CID 8630704) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.

Molecular Properties

Compound Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
PubChem CID8630704
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
SMILESO=C(CN1C(=O)CCOc2ccccc21)OCc1nc(-c2cccs2)no1
InChIInChI=1S/C18H15N3O5S/c22-16-7-8-24-13-5-2-1-4-12(13)21(16)10-17(23)25-11-15-19-18(20-26-15)14-6-3-9-27-14/h1-6,9H,7-8,10-11H2
InChIKeyWDLMDLFITSNGSF-UHFFFAOYSA-N
XLogP2.66
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630894
N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 34053444
(3-chlorophenyl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8629989
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630382
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707553
2-(4-methoxyphenyl)ethyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630562
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630410
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8959294
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate
CID 8508147
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-phenoxybenzoyl)amino]acetate
CID 18266905
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534134
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55355936

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (CID 8630704) is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.
What is the SMILES notation for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The canonical SMILES for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is O=C(CN1C(=O)CCOc2ccccc21)OCc1nc(-c2cccs2)no1.
What is the InChIKey of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The InChIKey is WDLMDLFITSNGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c22-16-7-8-24-13-5-2-1-4-12(13)21(16)10-17(23)25-11-15-19-18(20-26-15)14-6-3-9-27-14/h1-6,9H,7-8,10-11H2.
What are the key properties of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate has a molecular weight of 385.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is sourced from PubChem (CID 8630704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).