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

C23H24N4O2 — CID 661551

IUPAC5-(4-benzylpiperazin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIInChI=1S/C23H24N4O2/c1-18-7-9-20(10-8-18)28-17-22-25-21(15-24)23(29-22)27-13-11-26(12-14-27)16-19-5-3-2-4-6-19/h2-10H,11-14,16-17H2,1H3
InChIKeyYWTWENTVPGMMIL-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.76
Rot. Bonds6

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

5-(4-benzylpiperazin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 661551) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
PubChem CID661551
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name5-(4-benzylpiperazin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIInChI=1S/C23H24N4O2/c1-18-7-9-20(10-8-18)28-17-22-25-21(15-24)23(29-22)27-13-11-26(12-14-27)16-19-5-3-2-4-6-19/h2-10H,11-14,16-17H2,1H3
InChIKeyYWTWENTVPGMMIL-UHFFFAOYSA-N
XLogP3.76
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 661551) is 5-(4-benzylpiperazin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile is Cc1ccc(OCc2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is YWTWENTVPGMMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-18-7-9-20(10-8-18)28-17-22-25-21(15-24)23(29-22)27-13-11-26(12-14-27)16-19-5-3-2-4-6-19/h2-10H,11-14,16-17H2,1H3.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
5-(4-benzylpiperazin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 388.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 661551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).