(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide

C21H22ClN3O3 — CID 97267394

IUPAC(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESCc1cccc(-c2noc(CNC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)n2)c1
InChIInChI=1S/C21H22ClN3O3/c1-12-6-5-7-16(8-12)20-24-18(28-25-20)11-23-21(26)15(4)27-17-9-13(2)19(22)14(3)10-17/h5-10,15H,11H2,1-4H3,(H,23,26)/t15-/m0/s1
InChIKeyJPCYQHIGTIPQDV-HNNXBMFYSA-N
MW399.88 g/mol
LogP4.40
Rot. Bonds6

About (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide

(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (PubChem CID 97267394) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
PubChem CID97267394
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESCc1cccc(-c2noc(CNC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)n2)c1
InChIInChI=1S/C21H22ClN3O3/c1-12-6-5-7-16(8-12)20-24-18(28-25-20)11-23-21(26)15(4)27-17-9-13(2)19(22)14(3)10-17/h5-10,15H,11H2,1-4H3,(H,23,26)/t15-/m0/s1
InChIKeyJPCYQHIGTIPQDV-HNNXBMFYSA-N
XLogP4.40
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxypropanamide
CID 7393230
(2R)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methylphenoxy)propanamide
CID 8894845
2-(2,4-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 50875003
(2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide
CID 97267532
(2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide
CID 97267531
2-(3-chlorophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 132658212
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6459027
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxypropanamide
CID 2992810
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 132660171
(2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 97267442
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2941435
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylsulfanylpropanamide
CID 132653294

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The IUPAC name of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (CID 97267394) is (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is Cc1cccc(-c2noc(CNC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)n2)c1.
What is the InChIKey of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The InChIKey is JPCYQHIGTIPQDV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-12-6-5-7-16(8-12)20-24-18(28-25-20)11-23-21(26)15(4)27-17-9-13(2)19(22)14(3)10-17/h5-10,15H,11H2,1-4H3,(H,23,26)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide has a molecular weight of 399.88 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is sourced from PubChem (CID 97267394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).