5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile

C29H27N3O2 — CID 18822814

IUPAC5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H27N3O2/c30-20-27-29(32-17-15-23(16-18-32)19-22-7-3-1-4-8-22)34-28(31-27)21-33-26-13-11-25(12-14-26)24-9-5-2-6-10-24/h1-14,23H,15-19,21H2
InChIKeyMDSHCTXZQCJJOR-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.25
Rot. Bonds7

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

5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 18822814) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
PubChem CID18822814
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC Name5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H27N3O2/c30-20-27-29(32-17-15-23(16-18-32)19-22-7-3-1-4-8-22)34-28(31-27)21-33-26-13-11-25(12-14-26)24-9-5-2-6-10-24/h1-14,23H,15-19,21H2
InChIKeyMDSHCTXZQCJJOR-UHFFFAOYSA-N
XLogP6.25
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-benzylpiperidin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 1177296
1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid
CID 22300072
5-(4-benzylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 73253928
1-[4-cyano-2-[(4-fluorophenoxy)methyl]-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 1080230
5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 714112
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 713880
5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
CID 6200495
5-(2-morpholin-4-ylethylamino)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 2021433
5-(azepan-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile
CID 18822883
5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile
CID 16646575
5-(3-morpholin-4-ylpropylamino)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 664721
5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile
CID 3585123

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 18822814) is 5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is MDSHCTXZQCJJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c30-20-27-29(32-17-15-23(16-18-32)19-22-7-3-1-4-8-22)34-28(31-27)21-33-26-13-11-25(12-14-26)24-9-5-2-6-10-24/h1-14,23H,15-19,21H2.
What are the key properties of 5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 449.55 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 18822814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).