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

C19H15N5O7S — CID 24522594

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

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (PubChem CID 24522594) has the molecular formula C19H15N5O7S and a molecular weight of 457.42 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.

Molecular Properties

• Compound Name: 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
• PubChem CID: 24522594
• Molecular Formula: C19H15N5O7S
• Molecular Weight: 457.42 g/mol
• Exact Mass: 457.07
• IUPAC Name: 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
• SMILES: CC(OC(=O)CCn1nc(-c2cccs2)oc1=O)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C19H15N5O7S/c1-11(16-20-21-17(30-16)12-4-6-13(7-5-12)24(27)28)29-15(25)8-9-23-19(26)31-18(22-23)14-3-2-10-32-14/h2-7,10-11H,8-9H2,1H3
• InChIKey: ULNHMDCLNBXZNC-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 156.39 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.42
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?

The IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (CID 24522594) is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.

What is the SMILES notation for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?

The canonical SMILES for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is CC(OC(=O)CCn1nc(-c2cccs2)oc1=O)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.

What is the InChIKey of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?

The InChIKey is ULNHMDCLNBXZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O7S/c1-11(16-20-21-17(30-16)12-4-6-13(7-5-12)24(27)28)29-15(25)8-9-23-19(26)31-18(22-23)14-3-2-10-32-14/h2-7,10-11H,8-9H2,1H3.

What are the key properties of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate has a molecular weight of 457.42 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is sourced from PubChem (CID 24522594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).