2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid

C24H32N6O3 — CID 70121105

IUPAC2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC2CC(c3ccc(C=NNCCc4ccccn4)cc3)NO2)CC1
InChIInChI=1S/C24H32N6O3/c31-24(32)18-30-13-11-29(12-14-30)17-22-15-23(28-33-22)20-6-4-19(5-7-20)16-27-26-10-8-21-3-1-2-9-25-21/h1-7,9,16,22-23,26,28H,8,10-15,17-18H2,(H,31,32)
InChIKeyBYCWRMRICZOMBZ-UHFFFAOYSA-N
MW452.56 g/mol
LogP1.28
Rot. Bonds10

About 2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 70121105) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID70121105
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC2CC(c3ccc(C=NNCCc4ccccn4)cc3)NO2)CC1
InChIInChI=1S/C24H32N6O3/c31-24(32)18-30-13-11-29(12-14-30)17-22-15-23(28-33-22)20-6-4-19(5-7-20)16-27-26-10-8-21-3-1-2-9-25-21/h1-7,9,16,22-23,26,28H,8,10-15,17-18H2,(H,31,32)
InChIKeyBYCWRMRICZOMBZ-UHFFFAOYSA-N
XLogP1.28
TPSA102.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
CID 70120914
2-[4-[[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
CID 70119283
2-(4-phenylpiperazin-1-yl)-N-(2-pyridin-2-ylethyl)acetamide
CID 42859124
2-[2,6-dimethyl-4-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 70118268
2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
CID 90883817
4-[[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 2850530
2-[4-[3-[2-[bis(2-pyridin-2-ylethyl)amino]ethylamino]-3-oxopropyl]-10-[5-[bis(2-pyridin-2-ylethyl)amino]-2-oxopentyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 162300913
4-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 47014446
3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230248
3-(2-pyridin-2-ylethylamino)propanoic acid
CID 28830364
2-[4-[[3-[4-[(benzylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid
CID 70118789
2-(4-benzylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 46488455

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid (CID 70121105) is 2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(CC2CC(c3ccc(C=NNCCc4ccccn4)cc3)NO2)CC1.
What is the InChIKey of 2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is BYCWRMRICZOMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c31-24(32)18-30-13-11-29(12-14-30)17-22-15-23(28-33-22)20-6-4-19(5-7-20)16-27-26-10-8-21-3-1-2-9-25-21/h1-7,9,16,22-23,26,28H,8,10-15,17-18H2,(H,31,32).
What are the key properties of 2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 452.56 g/mol, XLogP of 1.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 70121105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).