5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile

C29H28N4O2 — CID 17013490

IUPAC5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccccc1OCc1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1
InChIInChI=1S/C29H28N4O2/c1-22-10-8-9-15-26(22)34-21-27-31-25(20-30)29(35-27)33-18-16-32(17-19-33)28(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-15,28H,16-19,21H2,1H3
InChIKeyLZUSFIAZNWXSAY-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.35
Rot. Bonds7

About 5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile

5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 17013490) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
PubChem CID17013490
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccccc1OCc1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1
InChIInChI=1S/C29H28N4O2/c1-22-10-8-9-15-26(22)34-21-27-31-25(20-30)29(35-27)33-18-16-32(17-19-33)28(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-15,28H,16-19,21H2,1H3
InChIKeyLZUSFIAZNWXSAY-UHFFFAOYSA-N
XLogP5.35
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.35
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)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 17013490) is 5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile is Cc1ccccc1OCc1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1.
What is the InChIKey of 5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is LZUSFIAZNWXSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-22-10-8-9-15-26(22)34-21-27-31-25(20-30)29(35-27)33-18-16-32(17-19-33)28(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-15,28H,16-19,21H2,1H3.
What are the key properties of 5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 464.57 g/mol, XLogP of 5.35, 7 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)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 17013490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).