5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride

C19H23Cl3N2O2 — CID 164566788

IUPAC5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride
SMILESC[C@@H]1C[C@@H](OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CCN1.Cl
InChIInChI=1S/C19H22Cl2N2O2.ClH/c1-11-9-13(7-8-22-11)24-10-14-18(23-25-19(14)12-5-6-12)17-15(20)3-2-4-16(17)21;/h2-4,11-13,22H,5-10H2,1H3;1H/t11-,13+;/m1./s1
InChIKeyPYVWVDLTZGEWSU-YLAFAASESA-N
MW417.76 g/mol
LogP5.60
Rot. Bonds5

About 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride (PubChem CID 164566788) has the molecular formula C19H23Cl3N2O2 and a molecular weight of 417.76 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride
PubChem CID164566788
Molecular FormulaC19H23Cl3N2O2
Molecular Weight417.76 g/mol
Exact Mass416.08
IUPAC Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride
SMILESC[C@@H]1C[C@@H](OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CCN1.Cl
InChIInChI=1S/C19H22Cl2N2O2.ClH/c1-11-9-13(7-8-22-11)24-10-14-18(23-25-19(14)12-5-6-12)17-15(20)3-2-4-16(17)21;/h2-4,11-13,22H,5-10H2,1H3;1H/t11-,13+;/m1./s1
InChIKeyPYVWVDLTZGEWSU-YLAFAASESA-N
XLogP5.60
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.76
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol
CID 155297996
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
4-[[(7S,8aR)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 134400328
4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 153380475
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole
CID 155297915
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(2-ethyl-4-methylcyclopentyl)oxymethyl]-1,2-oxazole
CID 142338433
4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;hydroiodide
CID 134285103
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[4-(4-propan-2-ylphenyl)cyclohexyl]oxymethyl]-1,2-oxazole
CID 118240912
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(3-ethyl-4,5-dimethyl-4-propoxycyclohexyl)oxymethyl]-1,2-oxazole
CID 155297916
(1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol
CID 155284491
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole
CID 163639279
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole
CID 171420462

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride?
The IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride (CID 164566788) is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride is C[C@@H]1C[C@@H](OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CCN1.Cl.
What is the InChIKey of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride?
The InChIKey is PYVWVDLTZGEWSU-YLAFAASESA-N. The full InChI is InChI=1S/C19H22Cl2N2O2.ClH/c1-11-9-13(7-8-22-11)24-10-14-18(23-25-19(14)12-5-6-12)17-15(20)3-2-4-16(17)21;/h2-4,11-13,22H,5-10H2,1H3;1H/t11-,13+;/m1./s1.
What are the key properties of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride?
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride has a molecular weight of 417.76 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 164566788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).