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

C28H26N4O2 — CID 664380

IUPAC5-(4-benzhydrylpiperazin-1-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccccc1-c1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1
InChIInChI=1S/C28H26N4O2/c1-33-25-15-9-8-14-23(25)27-30-24(20-29)28(34-27)32-18-16-31(17-19-32)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,26H,16-19H2,1H3
InChIKeySWVMNYNUQYEVGK-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.13
Rot. Bonds6

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

5-(4-benzhydrylpiperazin-1-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 664380) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 5-(4-benzhydrylpiperazin-1-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-benzhydrylpiperazin-1-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID664380
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name5-(4-benzhydrylpiperazin-1-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccccc1-c1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1
InChIInChI=1S/C28H26N4O2/c1-33-25-15-9-8-14-23(25)27-30-24(20-29)28(34-27)32-18-16-31(17-19-32)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,26H,16-19H2,1H3
InChIKeySWVMNYNUQYEVGK-UHFFFAOYSA-N
XLogP5.13
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.13
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-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 664380) is 5-(4-benzhydrylpiperazin-1-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-benzhydrylpiperazin-1-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-benzhydrylpiperazin-1-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile is COc1ccccc1-c1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1.
What is the InChIKey of 5-(4-benzhydrylpiperazin-1-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is SWVMNYNUQYEVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-33-25-15-9-8-14-23(25)27-30-24(20-29)28(34-27)32-18-16-31(17-19-32)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,26H,16-19H2,1H3.
What are the key properties of 5-(4-benzhydrylpiperazin-1-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-(4-benzhydrylpiperazin-1-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 450.54 g/mol, XLogP of 5.13, 6 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-methoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 664380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).