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

C18H21N3O — CID 946269

IUPAC5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile
SMILESCc1cccc(-c2nc(C#N)c(N3C[C@@H](C)C[C@H](C)C3)o2)c1
InChIInChI=1S/C18H21N3O/c1-12-5-4-6-15(8-12)17-20-16(9-19)18(22-17)21-10-13(2)7-14(3)11-21/h4-6,8,13-14H,7,10-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyXIEYBVCRXGZMNX-KBPBESRZSA-N
MW295.39 g/mol
LogP4.00
Rot. Bonds2

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

5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 946269) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID946269
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile
SMILESCc1cccc(-c2nc(C#N)c(N3C[C@@H](C)C[C@H](C)C3)o2)c1
InChIInChI=1S/C18H21N3O/c1-12-5-4-6-15(8-12)17-20-16(9-19)18(22-17)21-10-13(2)7-14(3)11-21/h4-6,8,13-14H,7,10-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyXIEYBVCRXGZMNX-KBPBESRZSA-N
XLogP4.00
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile
CID 950365
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile
CID 946114
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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858747
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858746
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 51858840
5-(3,5-dimethylpiperidin-1-yl)-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile
CID 2963495
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 713880
2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
CID 949736
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 40761977
2-(3-chlorophenyl)-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile
CID 18822676

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile (CID 946269) is 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile is Cc1cccc(-c2nc(C#N)c(N3C[C@@H](C)C[C@H](C)C3)o2)c1.
What is the InChIKey of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is XIEYBVCRXGZMNX-KBPBESRZSA-N. The full InChI is InChI=1S/C18H21N3O/c1-12-5-4-6-15(8-12)17-20-16(9-19)18(22-17)21-10-13(2)7-14(3)11-21/h4-6,8,13-14H,7,10-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile?
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 295.39 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 946269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).