4-[5-[4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline

C22H16N6O2 — CID 44614452

IUPAC4-[5-[4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline
SMILESNc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(N)cc5)o4)cc3)o2)cc1
InChIInChI=1S/C22H16N6O2/c23-17-9-5-15(6-10-17)21-27-25-19(29-21)13-1-2-14(4-3-13)20-26-28-22(30-20)16-7-11-18(24)12-8-16/h1-12H,23-24H2
InChIKeyKTDQRWMCUQLISY-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.28
Rot. Bonds4

About 4-[5-[4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline

4-[5-[4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 44614452) has the molecular formula C22H16N6O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 4-[5-[4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-[4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline
PubChem CID44614452
Molecular FormulaC22H16N6O2
Molecular Weight396.41 g/mol
Exact Mass396.13
IUPAC Name4-[5-[4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline
SMILESNc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(N)cc5)o4)cc3)o2)cc1
InChIInChI=1S/C22H16N6O2/c23-17-9-5-15(6-10-17)21-27-25-19(29-21)13-1-2-14(4-3-13)20-26-28-22(30-20)16-7-11-18(24)12-8-16/h1-12H,23-24H2
InChIKeyKTDQRWMCUQLISY-UHFFFAOYSA-N
XLogP4.28
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of 4-[5-[4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline (CID 44614452) is 4-[5-[4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for 4-[5-[4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for 4-[5-[4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline is Nc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(N)cc5)o4)cc3)o2)cc1.
What is the InChIKey of 4-[5-[4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is KTDQRWMCUQLISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2/c23-17-9-5-15(6-10-17)21-27-25-19(29-21)13-1-2-14(4-3-13)20-26-28-22(30-20)16-7-11-18(24)12-8-16/h1-12H,23-24H2.
What are the key properties of 4-[5-[4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline?
4-[5-[4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 396.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 44614452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).