2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole

C19H19N3O4S — CID 60515973

IUPAC2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
SMILESCC(Cc1nnc(SCCOc2ccccc2[N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C19H19N3O4S/c1-14(15-7-3-2-4-8-15)13-18-20-21-19(26-18)27-12-11-25-17-10-6-5-9-16(17)22(23)24/h2-10,14H,11-13H2,1H3
InChIKeySKAZVSDVXGRCJB-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.50
Rot. Bonds9

About 2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole

2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole (PubChem CID 60515973) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
PubChem CID60515973
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
SMILESCC(Cc1nnc(SCCOc2ccccc2[N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C19H19N3O4S/c1-14(15-7-3-2-4-8-15)13-18-20-21-19(26-18)27-12-11-25-17-10-6-5-9-16(17)22(23)24/h2-10,14H,11-13H2,1H3
InChIKeySKAZVSDVXGRCJB-UHFFFAOYSA-N
XLogP4.50
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 112786647
2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 60515408
2-(2-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 47057207
2-(3-phenoxypropylsulfanyl)-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 75855804
2-(2-phenylethylsulfanyl)-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 78766246
2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 112786762
4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile
CID 78766226
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844
2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole
CID 97222518
2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
CID 23009974
2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole
CID 124884904
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole (CID 60515973) is 2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole is CC(Cc1nnc(SCCOc2ccccc2[N+](=O)[O-])o1)c1ccccc1.
What is the InChIKey of 2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
The InChIKey is SKAZVSDVXGRCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-14(15-7-3-2-4-8-15)13-18-20-21-19(26-18)27-12-11-25-17-10-6-5-9-16(17)22(23)24/h2-10,14H,11-13H2,1H3.
What are the key properties of 2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole has a molecular weight of 385.45 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 60515973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).