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

C19H23N3O2 — CID 713880

IUPAC5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2nc(C#N)c(N3C[C@@H](C)C[C@H](C)C3)o2)cc1
InChIInChI=1S/C19H23N3O2/c1-13-4-6-16(7-5-13)23-12-18-21-17(9-20)19(24-18)22-10-14(2)8-15(3)11-22/h4-7,14-15H,8,10-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyXWWRPRWNRIQLBK-GJZGRUSLSA-N
MW325.41 g/mol
LogP3.92
Rot. Bonds4

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

5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 713880) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
PubChem CID713880
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2nc(C#N)c(N3C[C@@H](C)C[C@H](C)C3)o2)cc1
InChIInChI=1S/C19H23N3O2/c1-13-4-6-16(7-5-13)23-12-18-21-17(9-20)19(24-18)22-10-14(2)8-15(3)11-22/h4-7,14-15H,8,10-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyXWWRPRWNRIQLBK-GJZGRUSLSA-N
XLogP3.92
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenoxy)methyl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 1177306
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-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 713910
2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
CID 1177321
5-(4-benzylpiperidin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 1177296
2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 51660690
5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 18822814
2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 935733
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 946269
1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid
CID 22300072
1-[4-cyano-2-[(4-fluorophenoxy)methyl]-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 1080230
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile
CID 950365

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 713880) is 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile is Cc1ccc(OCc2nc(C#N)c(N3C[C@@H](C)C[C@H](C)C3)o2)cc1.
What is the InChIKey of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is XWWRPRWNRIQLBK-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13-4-6-16(7-5-13)23-12-18-21-17(9-20)19(24-18)22-10-14(2)8-15(3)11-22/h4-7,14-15H,8,10-12H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 325.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 713880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).