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

C21H22ClN3O5 — CID 40965376

IUPAC(2S)-2-(2-chlorophenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide
SMILESCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2Cl)cc1OCC
InChIInChI=1S/C21H22ClN3O5/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
InChIKeyQNTQKPFRNDHHHM-ZDUSSCGKSA-N
MW431.88 g/mol
LogP4.59
Rot. Bonds9

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

(2S)-2-(2-chlorophenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide (PubChem CID 40965376) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide
PubChem CID40965376
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Name(2S)-2-(2-chlorophenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide
SMILESCCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2Cl)cc1OCC
InChIInChI=1S/C21H22ClN3O5/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
InChIKeyQNTQKPFRNDHHHM-ZDUSSCGKSA-N
XLogP4.59
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2-chlorophenoxy)-N-[4-(4-methoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 35126360
(2S)-N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-(2-methoxyphenoxy)propanamide
CID 35129395
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
2-(2-fluorophenoxy)-N-[4-(4-methoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 17014047
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
(2R)-2-(2-fluorophenoxy)-N-[4-(4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 42535712
(2R)-2-(2,3-dimethylphenoxy)-N-(4-phenyl-1,2,5-oxadiazol-3-yl)propanamide
CID 40871308

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide?
The IUPAC name of (2S)-2-(2-chlorophenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide (CID 40965376) is (2S)-2-(2-chlorophenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(2-chlorophenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide?
The canonical SMILES for (2S)-2-(2-chlorophenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide is CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2Cl)cc1OCC.
What is the InChIKey of (2S)-2-(2-chlorophenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide?
The InChIKey is QNTQKPFRNDHHHM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22ClN3O5/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)-2-(2-chlorophenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide?
(2S)-2-(2-chlorophenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide has a molecular weight of 431.88 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenoxy)-N-[4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide is sourced from PubChem (CID 40965376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).