5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile

C28H26N4O — CID 2006085

IUPAC5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(Cc2ccccc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H26N4O/c29-21-25-28(33-26(30-25)20-22-10-4-1-5-11-22)32-18-16-31(17-19-32)27(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,27H,16-20H2
InChIKeyWNWYQUYHRMXFOC-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.05
Rot. Bonds6

About 5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile

5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile (PubChem CID 2006085) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile
PubChem CID2006085
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(Cc2ccccc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H26N4O/c29-21-25-28(33-26(30-25)20-22-10-4-1-5-11-22)32-18-16-31(17-19-32)27(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,27H,16-20H2
InChIKeyWNWYQUYHRMXFOC-UHFFFAOYSA-N
XLogP5.05
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile
CID 18822883
5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 17013490
1-(2-benzyl-4-cyano-1,3-oxazol-5-yl)piperidine-4-carboxamide
CID 664488
5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 3615791
4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16646254
5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 18822814
5-(4-benzylpiperazin-1-yl)-2-(2-thiophen-2-ylethenyl)-1,3-oxazole-4-carbonitrile
CID 2986342
5-(2,6-dimethylmorpholin-4-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
CID 664674
5-(4-benzylpiperidin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 1177296
5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 46687069
2-(4-benzhydrylpiperazin-1-yl)-1,3-benzoxazole
CID 24632071
2-benzyl-5-(2-hydroxyethylamino)-1,3-oxazole-4-carbonitrile
CID 163347759

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile (CID 2006085) is 5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile is N#Cc1nc(Cc2ccccc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile?
The InChIKey is WNWYQUYHRMXFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c29-21-25-28(33-26(30-25)20-22-10-4-1-5-11-22)32-18-16-31(17-19-32)27(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,27H,16-20H2.
What are the key properties of 5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile?
5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile has a molecular weight of 434.54 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 2006085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).