2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile

C26H30N4O2 — CID 46299941

IUPAC2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2nc(C#N)c(NCC(c3ccccc3)N3CCCCC3)o2)c(C)c1
InChIInChI=1S/C26H30N4O2/c1-19-11-12-24(20(2)15-19)31-18-25-29-22(16-27)26(32-25)28-17-23(21-9-5-3-6-10-21)30-13-7-4-8-14-30/h3,5-6,9-12,15,23,28H,4,7-8,13-14,17-18H2,1-2H3
InChIKeyIHMYCMCEVHEOIR-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.38
Rot. Bonds8

About 2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile

2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile (PubChem CID 46299941) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile
PubChem CID46299941
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2nc(C#N)c(NCC(c3ccccc3)N3CCCCC3)o2)c(C)c1
InChIInChI=1S/C26H30N4O2/c1-19-11-12-24(20(2)15-19)31-18-25-29-22(16-27)26(32-25)28-17-23(21-9-5-3-6-10-21)30-13-7-4-8-14-30/h3,5-6,9-12,15,23,28H,4,7-8,13-14,17-18H2,1-2H3
InChIKeyIHMYCMCEVHEOIR-UHFFFAOYSA-N
XLogP5.38
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile (CID 46299941) is 2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile is Cc1ccc(OCc2nc(C#N)c(NCC(c3ccccc3)N3CCCCC3)o2)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile?
The InChIKey is IHMYCMCEVHEOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-19-11-12-24(20(2)15-19)31-18-25-29-22(16-27)26(32-25)28-17-23(21-9-5-3-6-10-21)30-13-7-4-8-14-30/h3,5-6,9-12,15,23,28H,4,7-8,13-14,17-18H2,1-2H3.
What are the key properties of 2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile?
2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile has a molecular weight of 430.55 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 46299941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).