(2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide

C21H22ClN3O4 — CID 8875176

IUPAC(2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESCCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)[C@H](C)Oc1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O4/c1-4-25(21(26)14(2)28-18-7-5-6-16(22)12-18)13-19-23-20(24-29-19)15-8-10-17(27-3)11-9-15/h5-12,14H,4,13H2,1-3H3/t14-/m0/s1
InChIKeyIIHLTCUWKIFWSD-AWEZNQCLSA-N
MW415.88 g/mol
LogP4.21
Rot. Bonds8

About (2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide

(2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (PubChem CID 8875176) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
PubChem CID8875176
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name(2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESCCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)[C@H](C)Oc1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O4/c1-4-25(21(26)14(2)28-18-7-5-6-16(22)12-18)13-19-23-20(24-29-19)15-8-10-17(27-3)11-9-15/h5-12,14H,4,13H2,1-3H3/t14-/m0/s1
InChIKeyIIHLTCUWKIFWSD-AWEZNQCLSA-N
XLogP4.21
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-2-phenoxypropanamide
CID 8874772
N-ethyl-2-(4-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 6494951
(2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide
CID 8875213
(2R)-2-(3-chlorophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylpropanamide
CID 40638297
(2S)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 8874773
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-2-phenoxybutanamide
CID 17096205
(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 8874769
(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
2-(3-chlorophenoxy)-N-cyclohexyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 2981666
(2S)-2-(3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylpropanamide
CID 8894838
2-(2-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 132661581
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-2,6-dimethoxybenzamide
CID 6494839

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The IUPAC name of (2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (CID 8875176) is (2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)[C@H](C)Oc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The InChIKey is IIHLTCUWKIFWSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-4-25(21(26)14(2)28-18-7-5-6-16(22)12-18)13-19-23-20(24-29-19)15-8-10-17(27-3)11-9-15/h5-12,14H,4,13H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
(2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide has a molecular weight of 415.88 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is sourced from PubChem (CID 8875176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).