3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole

C20H20ClN5O4 — CID 2855584

IUPAC3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole
SMILESO=[N+]([O-])c1ccc(N2CCN(CCOc3nonc3-c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C20H20ClN5O4/c21-17-14-16(26(27)28)6-7-18(17)25-10-8-24(9-11-25)12-13-29-20-19(22-30-23-20)15-4-2-1-3-5-15/h1-7,14H,8-13H2
InChIKeyDXQOIUIKKLEKLP-UHFFFAOYSA-N
MW429.86 g/mol
LogP3.50
Rot. Bonds7

About 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole

3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole (PubChem CID 2855584) has the molecular formula C20H20ClN5O4 and a molecular weight of 429.86 g/mol. Its IUPAC name is 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole
PubChem CID2855584
Molecular FormulaC20H20ClN5O4
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole
SMILESO=[N+]([O-])c1ccc(N2CCN(CCOc3nonc3-c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C20H20ClN5O4/c21-17-14-16(26(27)28)6-7-18(17)25-10-8-24(9-11-25)12-13-29-20-19(22-30-23-20)15-4-2-1-3-5-15/h1-7,14H,8-13H2
InChIKeyDXQOIUIKKLEKLP-UHFFFAOYSA-N
XLogP3.50
TPSA97.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole?
The IUPAC name of 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole (CID 2855584) is 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole.
What is the SMILES notation for 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole?
The canonical SMILES for 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole is O=[N+]([O-])c1ccc(N2CCN(CCOc3nonc3-c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole?
The InChIKey is DXQOIUIKKLEKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O4/c21-17-14-16(26(27)28)6-7-18(17)25-10-8-24(9-11-25)12-13-29-20-19(22-30-23-20)15-4-2-1-3-5-15/h1-7,14H,8-13H2.
What are the key properties of 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole?
3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole has a molecular weight of 429.86 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole is sourced from PubChem (CID 2855584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).