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

C30H30N4O2 — CID 3615791

IUPAC5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCCCOc1ccc(-c2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1
InChIInChI=1S/C30H30N4O2/c1-2-21-35-26-15-13-25(14-16-26)29-32-27(22-31)30(36-29)34-19-17-33(18-20-34)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,28H,2,17-21H2,1H3
InChIKeyQNSWTGSPOVJECO-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.91
Rot. Bonds8

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

5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 3615791) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID3615791
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCCCOc1ccc(-c2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1
InChIInChI=1S/C30H30N4O2/c1-2-21-35-26-15-13-25(14-16-26)29-32-27(22-31)30(36-29)34-19-17-33(18-20-34)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,28H,2,17-21H2,1H3
InChIKeyQNSWTGSPOVJECO-UHFFFAOYSA-N
XLogP5.91
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.91
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-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 3615791) is 5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile is CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1.
What is the InChIKey of 5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is QNSWTGSPOVJECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-2-21-35-26-15-13-25(14-16-26)29-32-27(22-31)30(36-29)34-19-17-33(18-20-34)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,28H,2,17-21H2,1H3.
What are the key properties of 5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 478.60 g/mol, XLogP of 5.91, 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)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 3615791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).