2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C19H17N3O5S — CID 51209500

IUPAC2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCC(Sc1ccc2c(c1)OCCCO2)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H17N3O5S/c1-12(28-15-7-8-16-17(11-15)26-10-2-9-25-16)18-20-21-19(27-18)13-3-5-14(6-4-13)22(23)24/h3-8,11-12H,2,9-10H2,1H3
InChIKeyKCURZAOOZRZTDT-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.66
Rot. Bonds5

About 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 51209500) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID51209500
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCC(Sc1ccc2c(c1)OCCCO2)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H17N3O5S/c1-12(28-15-7-8-16-17(11-15)26-10-2-9-25-16)18-20-21-19(27-18)13-3-5-14(6-4-13)22(23)24/h3-8,11-12H,2,9-10H2,1H3
InChIKeyKCURZAOOZRZTDT-UHFFFAOYSA-N
XLogP4.66
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7715911
2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole
CID 95334974
2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 8682124
2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 7716406
2-[1-(2-methylphenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 60561674
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-[(1S)-1-(2-chlorophenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7698681
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7715664
2-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 46825361
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035052
7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 71905169
2-[(1S)-1-(1-adamantylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 8513538

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 51209500) is 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is CC(Sc1ccc2c(c1)OCCCO2)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is KCURZAOOZRZTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-12(28-15-7-8-16-17(11-15)26-10-2-9-25-16)18-20-21-19(27-18)13-3-5-14(6-4-13)22(23)24/h3-8,11-12H,2,9-10H2,1H3.
What are the key properties of 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 399.43 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 51209500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).