(2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenoxy)propanamide

C20H20FN3O4 — CID 35129417

IUPAC(2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenoxy)propanamide
SMILESCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1C
InChIInChI=1S/C20H20FN3O4/c1-4-26-17-10-5-14(11-12(17)2)18-19(24-28-23-18)22-20(25)13(3)27-16-8-6-15(21)7-9-16/h5-11,13H,4H2,1-3H3,(H,22,24,25)/t13-/m0/s1
InChIKeyXOIIGHUUHAGAPE-ZDUSSCGKSA-N
MW385.40 g/mol
LogP3.99
Rot. Bonds7

About (2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenoxy)propanamide

(2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenoxy)propanamide (PubChem CID 35129417) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is (2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenoxy)propanamide
PubChem CID35129417
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name(2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenoxy)propanamide
SMILESCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1C
InChIInChI=1S/C20H20FN3O4/c1-4-26-17-10-5-14(11-12(17)2)18-19(24-28-23-18)22-20(25)13(3)27-16-8-6-15(21)7-9-16/h5-11,13H,4H2,1-3H3,(H,22,24,25)/t13-/m0/s1
InChIKeyXOIIGHUUHAGAPE-ZDUSSCGKSA-N
XLogP3.99
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-ethylphenoxy)propanamide
CID 17014592
(2S)-2-(4-fluorophenoxy)-N-[4-(4-methoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 35126571
2-(3,5-dimethylphenoxy)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 17014594
2-(2,3-dimethylphenoxy)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 43843037
(2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-methoxyphenoxy)propanamide
CID 35129395
2-(2-chlorophenoxy)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 43842833
(2S)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-fluorophenoxy)propanamide
CID 40965372
(2R)-2-(4-fluorophenoxy)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 7677437
N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-ethylbutanamide
CID 17014595
(2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-ethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 40871934
2-(2-fluorophenoxy)-N-[4-(4-methoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 17014047
(2S)-N-[4-(3,4-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-propan-2-ylphenoxy)propanamide
CID 34953133

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenoxy)propanamide?
The IUPAC name of (2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenoxy)propanamide (CID 35129417) is (2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenoxy)propanamide?
The canonical SMILES for (2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenoxy)propanamide is CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1C.
What is the InChIKey of (2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenoxy)propanamide?
The InChIKey is XOIIGHUUHAGAPE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-4-26-17-10-5-14(11-12(17)2)18-19(24-28-23-18)22-20(25)13(3)27-16-8-6-15(21)7-9-16/h5-11,13H,4H2,1-3H3,(H,22,24,25)/t13-/m0/s1.
What are the key properties of (2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenoxy)propanamide?
(2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenoxy)propanamide has a molecular weight of 385.40 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenoxy)propanamide is sourced from PubChem (CID 35129417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).