5-[(4-benzhydrylpiperazin-1-yl)methyl]-1,2-oxazole

C21H23N3O — CID 56987119

IUPAC5-[(4-benzhydrylpiperazin-1-yl)methyl]-1,2-oxazole
SMILESc1ccc(C(c2ccccc2)N2CCN(Cc3ccno3)CC2)cc1
InChIInChI=1S/C21H23N3O/c1-3-7-18(8-4-1)21(19-9-5-2-6-10-19)24-15-13-23(14-16-24)17-20-11-12-22-25-20/h1-12,21H,13-17H2
InChIKeyLTKNINKSWGSRCX-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.58
Rot. Bonds5

About 5-[(4-benzhydrylpiperazin-1-yl)methyl]-1,2-oxazole

5-[(4-benzhydrylpiperazin-1-yl)methyl]-1,2-oxazole (PubChem CID 56987119) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-[(4-benzhydrylpiperazin-1-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[(4-benzhydrylpiperazin-1-yl)methyl]-1,2-oxazole
PubChem CID56987119
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name5-[(4-benzhydrylpiperazin-1-yl)methyl]-1,2-oxazole
SMILESc1ccc(C(c2ccccc2)N2CCN(Cc3ccno3)CC2)cc1
InChIInChI=1S/C21H23N3O/c1-3-7-18(8-4-1)21(19-9-5-2-6-10-19)24-15-13-23(14-16-24)17-20-11-12-22-25-20/h1-12,21H,13-17H2
InChIKeyLTKNINKSWGSRCX-UHFFFAOYSA-N
XLogP3.58
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzhydrylpiperazin-1-yl)methyl]-1,2-oxazole?
The IUPAC name of 5-[(4-benzhydrylpiperazin-1-yl)methyl]-1,2-oxazole (CID 56987119) is 5-[(4-benzhydrylpiperazin-1-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 5-[(4-benzhydrylpiperazin-1-yl)methyl]-1,2-oxazole?
The canonical SMILES for 5-[(4-benzhydrylpiperazin-1-yl)methyl]-1,2-oxazole is c1ccc(C(c2ccccc2)N2CCN(Cc3ccno3)CC2)cc1.
What is the InChIKey of 5-[(4-benzhydrylpiperazin-1-yl)methyl]-1,2-oxazole?
The InChIKey is LTKNINKSWGSRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-3-7-18(8-4-1)21(19-9-5-2-6-10-19)24-15-13-23(14-16-24)17-20-11-12-22-25-20/h1-12,21H,13-17H2.
What are the key properties of 5-[(4-benzhydrylpiperazin-1-yl)methyl]-1,2-oxazole?
5-[(4-benzhydrylpiperazin-1-yl)methyl]-1,2-oxazole has a molecular weight of 333.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzhydrylpiperazin-1-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 56987119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).