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

C30H28N4O — CID 73253964

IUPAC5-(4-benzhydrylpiperazin-1-yl)-2-(2-phenylcyclopropyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(C2CC2c2ccccc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H28N4O/c31-21-27-30(35-29(32-27)26-20-25(26)22-10-4-1-5-11-22)34-18-16-33(17-19-34)28(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25-26,28H,16-20H2
InChIKeyMAKRYRMXVIVMDF-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.73
Rot. Bonds6

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

5-(4-benzhydrylpiperazin-1-yl)-2-(2-phenylcyclopropyl)-1,3-oxazole-4-carbonitrile (PubChem CID 73253964) has the molecular formula C30H28N4O and a molecular weight of 460.58 g/mol. Its IUPAC name is 5-(4-benzhydrylpiperazin-1-yl)-2-(2-phenylcyclopropyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-benzhydrylpiperazin-1-yl)-2-(2-phenylcyclopropyl)-1,3-oxazole-4-carbonitrile
PubChem CID73253964
Molecular FormulaC30H28N4O
Molecular Weight460.58 g/mol
Exact Mass460.23
IUPAC Name5-(4-benzhydrylpiperazin-1-yl)-2-(2-phenylcyclopropyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(C2CC2c2ccccc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H28N4O/c31-21-27-30(35-29(32-27)26-20-25(26)22-10-4-1-5-11-22)34-18-16-33(17-19-34)28(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25-26,28H,16-20H2
InChIKeyMAKRYRMXVIVMDF-UHFFFAOYSA-N
XLogP5.73
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-2-(2-phenylcyclopropyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-2-(2-phenylcyclopropyl)-1,3-oxazole-4-carbonitrile (CID 73253964) is 5-(4-benzhydrylpiperazin-1-yl)-2-(2-phenylcyclopropyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-benzhydrylpiperazin-1-yl)-2-(2-phenylcyclopropyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-benzhydrylpiperazin-1-yl)-2-(2-phenylcyclopropyl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(C2CC2c2ccccc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 5-(4-benzhydrylpiperazin-1-yl)-2-(2-phenylcyclopropyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is MAKRYRMXVIVMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O/c31-21-27-30(35-29(32-27)26-20-25(26)22-10-4-1-5-11-22)34-18-16-33(17-19-34)28(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25-26,28H,16-20H2.
What are the key properties of 5-(4-benzhydrylpiperazin-1-yl)-2-(2-phenylcyclopropyl)-1,3-oxazole-4-carbonitrile?
5-(4-benzhydrylpiperazin-1-yl)-2-(2-phenylcyclopropyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 460.58 g/mol, XLogP of 5.73, 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-(2-phenylcyclopropyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 73253964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).