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

C21H22FN3O5 — CID 40965372

IUPAC(2S)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-fluorophenoxy)propanamide
SMILESCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2F)cc1OCC
InChIInChI=1S/C21H22FN3O5/c1-4-27-17-11-10-14(12-18(17)28-5-2)19-20(25-30-24-19)23-21(26)13(3)29-16-9-7-6-8-15(16)22/h6-13H,4-5H2,1-3H3,(H,23,25,26)/t13-/m0/s1
InChIKeyRZEVDQOCBIEIDX-ZDUSSCGKSA-N
MW415.42 g/mol
LogP4.08
Rot. Bonds9

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

(2S)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-fluorophenoxy)propanamide (PubChem CID 40965372) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is (2S)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-fluorophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-fluorophenoxy)propanamide
PubChem CID40965372
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name(2S)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-fluorophenoxy)propanamide
SMILESCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2F)cc1OCC
InChIInChI=1S/C21H22FN3O5/c1-4-27-17-11-10-14(12-18(17)28-5-2)19-20(25-30-24-19)23-21(26)13(3)29-16-9-7-6-8-15(16)22/h6-13H,4-5H2,1-3H3,(H,23,25,26)/t13-/m0/s1
InChIKeyRZEVDQOCBIEIDX-ZDUSSCGKSA-N
XLogP4.08
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(2-chlorophenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 40965376
2-(2-fluorophenoxy)-N-[4-(4-methoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 17014047
(2R)-2-(2-fluorophenoxy)-N-[4-(4-propan-2-yloxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 42278337
(2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-methoxyphenoxy)propanamide
CID 35129395
(2R)-2-(2-fluorophenoxy)-N-[4-(4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 42535712
2-(2-chlorophenoxy)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 43842833
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-(4-fluorophenoxy)propanamide
CID 35129417
2-(3,5-dimethylphenoxy)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 17014594
(2S)-2-(2-fluorophenoxy)-N-[4-(4-propan-2-yloxyphenyl)-1,2,5-oxadiazol-3-yl]butanamide
CID 42278330
(2R)-2-(2-chlorophenoxy)-N-[4-(4-methoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 35126360
(2S)-2-(4-fluorophenoxy)-N-[4-(4-methoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 35126571

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-fluorophenoxy)propanamide?
The IUPAC name of (2S)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-fluorophenoxy)propanamide (CID 40965372) is (2S)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-fluorophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-fluorophenoxy)propanamide?
The canonical SMILES for (2S)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-fluorophenoxy)propanamide is CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2F)cc1OCC.
What is the InChIKey of (2S)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-fluorophenoxy)propanamide?
The InChIKey is RZEVDQOCBIEIDX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-4-27-17-11-10-14(12-18(17)28-5-2)19-20(25-30-24-19)23-21(26)13(3)29-16-9-7-6-8-15(16)22/h6-13H,4-5H2,1-3H3,(H,23,25,26)/t13-/m0/s1.
What are the key properties of (2S)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-fluorophenoxy)propanamide?
(2S)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-fluorophenoxy)propanamide has a molecular weight of 415.42 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-fluorophenoxy)propanamide is sourced from PubChem (CID 40965372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).