5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile

C23H21Cl2N3O2S — CID 164566603

IUPAC5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(N2CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)s1
InChIInChI=1S/C23H21Cl2N3O2S/c24-18-2-1-3-19(25)21(18)22-17(23(30-27-22)14-4-5-14)13-29-15-8-10-28(11-9-15)20-7-6-16(12-26)31-20/h1-3,6-7,14-15H,4-5,8-11,13H2
InChIKeyZUXUKONUWFXBQI-UHFFFAOYSA-N
MW474.41 g/mol
LogP6.64
Rot. Bonds6

About 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile

5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile (PubChem CID 164566603) has the molecular formula C23H21Cl2N3O2S and a molecular weight of 474.41 g/mol. Its IUPAC name is 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile
PubChem CID164566603
Molecular FormulaC23H21Cl2N3O2S
Molecular Weight474.41 g/mol
Exact Mass473.07
IUPAC Name5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(N2CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)s1
InChIInChI=1S/C23H21Cl2N3O2S/c24-18-2-1-3-19(25)21(18)22-17(23(30-27-22)14-4-5-14)13-29-15-8-10-28(11-9-15)20-7-6-16(12-26)31-20/h1-3,6-7,14-15H,4-5,8-11,13H2
InChIKeyZUXUKONUWFXBQI-UHFFFAOYSA-N
XLogP6.64
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile
CID 155223534
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
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[4-(4-propan-2-ylphenyl)cyclohexyl]oxymethyl]-1,2-oxazole
CID 118240912
3-[3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2-oxazol-5-yl]-4H-1,2,4-oxadiazol-5-one
CID 164566815
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
5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine
CID 145391560
3-[2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazolidin-5-one
CID 171902534
4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid
CID 157417870
6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid
CID 25204968

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile (CID 164566603) is 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile is N#Cc1ccc(N2CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)s1.
What is the InChIKey of 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile?
The InChIKey is ZUXUKONUWFXBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2S/c24-18-2-1-3-19(25)21(18)22-17(23(30-27-22)14-4-5-14)13-29-15-8-10-28(11-9-15)20-7-6-16(12-26)31-20/h1-3,6-7,14-15H,4-5,8-11,13H2.
What are the key properties of 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile?
5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile has a molecular weight of 474.41 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 164566603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).