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

C20H23N3O2 — CID 40761977

IUPAC5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1cccc(/C=C/c2nc(C#N)c(N3C[C@@H](C)C[C@H](C)C3)o2)c1
InChIInChI=1S/C20H23N3O2/c1-14-9-15(2)13-23(12-14)20-18(11-21)22-19(25-20)8-7-16-5-4-6-17(10-16)24-3/h4-8,10,14-15H,9,12-13H2,1-3H3/b8-7+/t14-,15-/m0/s1
InChIKeyYJGHWANUASRDEH-JSMHICHCSA-N
MW337.42 g/mol
LogP4.21
Rot. Bonds4

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

5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 40761977) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID40761977
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1cccc(/C=C/c2nc(C#N)c(N3C[C@@H](C)C[C@H](C)C3)o2)c1
InChIInChI=1S/C20H23N3O2/c1-14-9-15(2)13-23(12-14)20-18(11-21)22-19(25-20)8-7-16-5-4-6-17(10-16)24-3/h4-8,10,14-15H,9,12-13H2,1-3H3/b8-7+/t14-,15-/m0/s1
InChIKeyYJGHWANUASRDEH-JSMHICHCSA-N
XLogP4.21
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-methoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 4750470
5-(3,5-dimethylpiperidin-1-yl)-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile
CID 2963495
5-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200332
5-(3,5-dimethylpiperidin-1-yl)-2-(2-thiophen-2-ylethenyl)-1,3-oxazole-4-carbonitrile
CID 4750728
2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-[4-(2-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647646
5-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647649
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 6200367
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 4750532
5-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647663
5-(4-methylpiperidin-1-yl)-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
CID 18822627
5-(ethylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200321
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-phenylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 6200373

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 40761977) is 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is COc1cccc(/C=C/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-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is YJGHWANUASRDEH-JSMHICHCSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-9-15(2)13-23(12-14)20-18(11-21)22-19(25-20)8-7-16-5-4-6-17(10-16)24-3/h4-8,10,14-15H,9,12-13H2,1-3H3/b8-7+/t14-,15-/m0/s1.
What are the key properties of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 337.42 g/mol, XLogP of 4.21, 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-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 40761977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).