5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole

C20H20N2O3S — CID 8600750

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc(CSc3ccc4c(c3)OCCCO4)n2)cc1
InChIInChI=1S/C20H20N2O3S/c1-2-14-4-6-15(7-5-14)20-21-19(25-22-20)13-26-16-8-9-17-18(12-16)24-11-3-10-23-17/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyZEAWUDQQDVKBKB-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.75
Rot. Bonds5

About 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole (PubChem CID 8600750) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole
PubChem CID8600750
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc(CSc3ccc4c(c3)OCCCO4)n2)cc1
InChIInChI=1S/C20H20N2O3S/c1-2-14-4-6-15(7-5-14)20-21-19(25-22-20)13-26-16-8-9-17-18(12-16)24-11-3-10-23-17/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyZEAWUDQQDVKBKB-UHFFFAOYSA-N
XLogP4.75
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole
CID 78759890
3-(4-ethylphenyl)-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24523209
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 25388136
7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 71905169
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine
CID 115480146
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide
CID 7976705
[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine
CID 115480164
5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 46329570
5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 25478093
N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 51223980
2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46825324
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594944

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole (CID 8600750) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole is CCc1ccc(-c2noc(CSc3ccc4c(c3)OCCCO4)n2)cc1.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole?
The InChIKey is ZEAWUDQQDVKBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-2-14-4-6-15(7-5-14)20-21-19(25-22-20)13-26-16-8-9-17-18(12-16)24-11-3-10-23-17/h4-9,12H,2-3,10-11,13H2,1H3.
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole?
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole has a molecular weight of 368.46 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 8600750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).