[(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate

C22H26Cl2N2O3 — CID 170075144

IUPAC[(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate
SMILESCCC1CNCC[C@@H](OC(=O)Cc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)C1
InChIInChI=1S/C22H26Cl2N2O3/c1-2-13-10-15(8-9-25-12-13)28-19(27)11-16-21(26-29-22(16)14-6-7-14)20-17(23)4-3-5-18(20)24/h3-5,13-15,25H,2,6-12H2,1H3/t13?,15-/m1/s1
InChIKeyPMLZSNYKTMCEOD-AWKYBWMHSA-N
MW437.37 g/mol
LogP5.39
Rot. Bonds6

About [(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate

[(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate (PubChem CID 170075144) has the molecular formula C22H26Cl2N2O3 and a molecular weight of 437.37 g/mol. Its IUPAC name is [(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate.

Molecular Properties

Compound Name[(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate
PubChem CID170075144
Molecular FormulaC22H26Cl2N2O3
Molecular Weight437.37 g/mol
Exact Mass436.13
IUPAC Name[(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate
SMILESCCC1CNCC[C@@H](OC(=O)Cc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)C1
InChIInChI=1S/C22H26Cl2N2O3/c1-2-13-10-15(8-9-25-12-13)28-19(27)11-16-21(26-29-22(16)14-6-7-14)20-17(23)4-3-5-18(20)24/h3-5,13-15,25H,2,6-12H2,1H3/t13?,15-/m1/s1
InChIKeyPMLZSNYKTMCEOD-AWKYBWMHSA-N
XLogP5.39
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate
CID 142294903
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride
CID 164566788
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
1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]propan-2-ol
CID 155401373
8-azabicyclo[3.2.1]octan-3-yl 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 134284773
1-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone
CID 153418795
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol
CID 155297996
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(2-ethyl-4-methylcyclopentyl)oxymethyl]-1,2-oxazole
CID 142338433
[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate
CID 175025408
4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 153380475
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

Frequently Asked Questions

What is the IUPAC name of [(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate?
The IUPAC name of [(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate (CID 170075144) is [(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate.
What is the SMILES notation for [(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate?
The canonical SMILES for [(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate is CCC1CNCC[C@@H](OC(=O)Cc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)C1.
What is the InChIKey of [(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate?
The InChIKey is PMLZSNYKTMCEOD-AWKYBWMHSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3/c1-2-13-10-15(8-9-25-12-13)28-19(27)11-16-21(26-29-22(16)14-6-7-14)20-17(23)4-3-5-18(20)24/h3-5,13-15,25H,2,6-12H2,1H3/t13?,15-/m1/s1.
What are the key properties of [(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate?
[(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate has a molecular weight of 437.37 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-6-ethylazepan-4-yl] 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate is sourced from PubChem (CID 170075144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).