[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium

C25H32N4O2+2 — CID 8640723

IUPAC[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
SMILESCc1ccc([C@@H]([NH2+]CC(=O)N2CC[NH+](Cc3cc(C)on3)CC2)c2ccccc2)cc1
InChIInChI=1S/C25H30N4O2/c1-19-8-10-22(11-9-19)25(21-6-4-3-5-7-21)26-17-24(30)29-14-12-28(13-15-29)18-23-16-20(2)31-27-23/h3-11,16,25-26H,12-15,17-18H2,1-2H3/p+2/t25-/m0/s1
InChIKeyOTSLSMXCPCRHNU-VWLOTQADSA-P
MW420.56 g/mol
LogP0.87
Rot. Bonds7

About [2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium

[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium (PubChem CID 8640723) has the molecular formula C25H32N4O2+2 and a molecular weight of 420.56 g/mol. Its IUPAC name is [2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium.

Molecular Properties

Compound Name[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
PubChem CID8640723
Molecular FormulaC25H32N4O2+2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
SMILESCc1ccc([C@@H]([NH2+]CC(=O)N2CC[NH+](Cc3cc(C)on3)CC2)c2ccccc2)cc1
InChIInChI=1S/C25H30N4O2/c1-19-8-10-22(11-9-19)25(21-6-4-3-5-7-21)26-17-24(30)29-14-12-28(13-15-29)18-23-16-20(2)31-27-23/h3-11,16,25-26H,12-15,17-18H2,1-2H3/p+2/t25-/m0/s1
InChIKeyOTSLSMXCPCRHNU-VWLOTQADSA-P
XLogP0.87
TPSA67.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8641033
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8641040
(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 8994283
1,3-benzothiazol-2-ylmethyl-methyl-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8803381
N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 8600526
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8993872
[(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium
CID 8641390
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8641765
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide
CID 8641811
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8636723
(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 7066709
[2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8756335

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
The IUPAC name of [2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium (CID 8640723) is [2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium.
What is the SMILES notation for [2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
The canonical SMILES for [2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium is Cc1ccc([C@@H]([NH2+]CC(=O)N2CC[NH+](Cc3cc(C)on3)CC2)c2ccccc2)cc1.
What is the InChIKey of [2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
The InChIKey is OTSLSMXCPCRHNU-VWLOTQADSA-P. The full InChI is InChI=1S/C25H30N4O2/c1-19-8-10-22(11-9-19)25(21-6-4-3-5-7-21)26-17-24(30)29-14-12-28(13-15-29)18-23-16-20(2)31-27-23/h3-11,16,25-26H,12-15,17-18H2,1-2H3/p+2/t25-/m0/s1.
What are the key properties of [2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium has a molecular weight of 420.56 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium is sourced from PubChem (CID 8640723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).