4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile

C23H21Cl2N3O2 — CID 155223534

IUPAC4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1COC1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H21Cl2N3O2/c1-15-19(23(27-30-15)22-20(24)3-2-4-21(22)25)14-29-18-9-11-28(12-10-18)17-7-5-16(13-26)6-8-17/h2-8,18H,9-12,14H2,1H3
InChIKeyWYKQFPGZVXMXNP-UHFFFAOYSA-N
MW442.35 g/mol
LogP6.01
Rot. Bonds5

About 4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile

4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile (PubChem CID 155223534) has the molecular formula C23H21Cl2N3O2 and a molecular weight of 442.35 g/mol. Its IUPAC name is 4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile
PubChem CID155223534
Molecular FormulaC23H21Cl2N3O2
Molecular Weight442.35 g/mol
Exact Mass441.10
IUPAC Name4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1COC1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H21Cl2N3O2/c1-15-19(23(27-30-15)22-20(24)3-2-4-21(22)25)14-29-18-9-11-28(12-10-18)17-7-5-16(13-26)6-8-17/h2-8,18H,9-12,14H2,1H3
InChIKeyWYKQFPGZVXMXNP-UHFFFAOYSA-N
XLogP6.01
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile with MolForge

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Related Compounds

5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylpyridine-2-carbonitrile
CID 169274061
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole
CID 171420462
5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile
CID 164566603
4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid
CID 157417870
3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione
CID 155223543
3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one
CID 171902545
3-[2-chloro-4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 164566733
4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide
CID 167152034
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-ethynylphenyl)-3,3-difluoropiperidin-4-yl]oxymethyl]-1,2-oxazole
CID 169227490
4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid
CID 25204970
6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid
CID 25204968
4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 174229518

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile (CID 155223534) is 4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile is Cc1onc(-c2c(Cl)cccc2Cl)c1COC1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile?
The InChIKey is WYKQFPGZVXMXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2/c1-15-19(23(27-30-15)22-20(24)3-2-4-21(22)25)14-29-18-9-11-28(12-10-18)17-7-5-16(13-26)6-8-17/h2-8,18H,9-12,14H2,1H3.
What are the key properties of 4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile?
4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile has a molecular weight of 442.35 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 155223534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).