5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole

C27H28N4O2 — CID 45249830

IUPAC5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
SMILESc1ccc(OCc2noc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C27H28N4O2/c1-4-10-22(11-5-1)27(23-12-6-2-7-13-23)31-18-16-30(17-19-31)20-26-28-25(29-33-26)21-32-24-14-8-3-9-15-24/h1-15,27H,16-21H2
InChIKeyFVSOMBDNJIKHPC-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.56
Rot. Bonds8

About 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole

5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole (PubChem CID 45249830) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
PubChem CID45249830
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
SMILESc1ccc(OCc2noc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C27H28N4O2/c1-4-10-22(11-5-1)27(23-12-6-2-7-13-23)31-18-16-30(17-19-31)20-26-28-25(29-33-26)21-32-24-14-8-3-9-15-24/h1-15,27H,16-21H2
InChIKeyFVSOMBDNJIKHPC-UHFFFAOYSA-N
XLogP4.56
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole (CID 45249830) is 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole is c1ccc(OCc2noc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1.
What is the InChIKey of 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole?
The InChIKey is FVSOMBDNJIKHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-4-10-22(11-5-1)27(23-12-6-2-7-13-23)31-18-16-30(17-19-31)20-26-28-25(29-33-26)21-32-24-14-8-3-9-15-24/h1-15,27H,16-21H2.
What are the key properties of 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole?
5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole has a molecular weight of 440.55 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 45249830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).