1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate

C19H15N5O6S — CID 55424913

IUPAC1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate
SMILESCC(OC(=O)CCc1nc(-c2ccsc2)no1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H15N5O6S/c1-11(18-21-22-19(29-18)12-2-4-14(5-3-12)24(26)27)28-16(25)7-6-15-20-17(23-30-15)13-8-9-31-10-13/h2-5,8-11H,6-7H2,1H3
InChIKeySWUXAMZCKHLHOS-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.99
Rot. Bonds8

About 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate (PubChem CID 55424913) has the molecular formula C19H15N5O6S and a molecular weight of 441.43 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate
PubChem CID55424913
Molecular FormulaC19H15N5O6S
Molecular Weight441.43 g/mol
Exact Mass441.07
IUPAC Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate
SMILESCC(OC(=O)CCc1nc(-c2ccsc2)no1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H15N5O6S/c1-11(18-21-22-19(29-18)12-2-4-14(5-3-12)24(26)27)28-16(25)7-6-15-20-17(23-30-15)13-8-9-31-10-13/h2-5,8-11H,6-7H2,1H3
InChIKeySWUXAMZCKHLHOS-UHFFFAOYSA-N
XLogP3.99
TPSA147.28 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427986
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-thiophen-2-ylpropanoate
CID 8601940
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate
CID 40763670
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate
CID 8925136
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7715957
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-cyclopentylpropanoate
CID 46824302
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-methylphenyl)acetate
CID 8602499
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)acetate
CID 46824254
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-butylphenyl)acetate
CID 8835503
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 9088254
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate?
The IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate (CID 55424913) is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate.
What is the SMILES notation for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate?
The canonical SMILES for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate is CC(OC(=O)CCc1nc(-c2ccsc2)no1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate?
The InChIKey is SWUXAMZCKHLHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O6S/c1-11(18-21-22-19(29-18)12-2-4-14(5-3-12)24(26)27)28-16(25)7-6-15-20-17(23-30-15)13-8-9-31-10-13/h2-5,8-11H,6-7H2,1H3.
What are the key properties of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate?
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate has a molecular weight of 441.43 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate is sourced from PubChem (CID 55424913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).