2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid

C28H31N5O3 — CID 70119930

IUPAC2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC2CC(c3ccc(C=NNCc4cccc5ccccc45)cc3)=NO2)CC1
InChIInChI=1S/C28H31N5O3/c34-28(35)20-33-14-12-32(13-15-33)19-25-16-27(31-36-25)23-10-8-21(9-11-23)17-29-30-18-24-6-3-5-22-4-1-2-7-26(22)24/h1-11,17,25,30H,12-16,18-20H2,(H,34,35)
InChIKeyZTJANOWBPPISEA-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.16
Rot. Bonds9

About 2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 70119930) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID70119930
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC2CC(c3ccc(C=NNCc4cccc5ccccc45)cc3)=NO2)CC1
InChIInChI=1S/C28H31N5O3/c34-28(35)20-33-14-12-32(13-15-33)19-25-16-27(31-36-25)23-10-8-21(9-11-23)17-29-30-18-24-6-3-5-22-4-1-2-7-26(22)24/h1-11,17,25,30H,12-16,18-20H2,(H,34,35)
InChIKeyZTJANOWBPPISEA-UHFFFAOYSA-N
XLogP3.16
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 70119930) is 2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(CC2CC(c3ccc(C=NNCc4cccc5ccccc45)cc3)=NO2)CC1.
What is the InChIKey of 2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is ZTJANOWBPPISEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c34-28(35)20-33-14-12-32(13-15-33)19-25-16-27(31-36-25)23-10-8-21(9-11-23)17-29-30-18-24-6-3-5-22-4-1-2-7-26(22)24/h1-11,17,25,30H,12-16,18-20H2,(H,34,35).
What are the key properties of 2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 485.59 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 70119930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).