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

C21H22ClN3O3 — CID 8894962

IUPAC(2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESCc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccc(Cl)c(C)c3)n2)cc1
InChIInChI=1S/C21H22ClN3O3/c1-13-5-7-16(8-6-13)20-23-19(28-24-20)12-25(4)21(26)15(3)27-17-9-10-18(22)14(2)11-17/h5-11,15H,12H2,1-4H3/t15-/m0/s1
InChIKeyXQQBBPXEMRAMQX-HNNXBMFYSA-N
MW399.88 g/mol
LogP4.43
Rot. Bonds6

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

(2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (PubChem CID 8894962) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
PubChem CID8894962
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name(2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESCc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccc(Cl)c(C)c3)n2)cc1
InChIInChI=1S/C21H22ClN3O3/c1-13-5-7-16(8-6-13)20-23-19(28-24-20)12-25(4)21(26)15(3)27-17-9-10-18(22)14(2)11-17/h5-11,15H,12H2,1-4H3/t15-/m0/s1
InChIKeyXQQBBPXEMRAMQX-HNNXBMFYSA-N
XLogP4.43
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3,5-dimethylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 97267542
2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 8874860
(2R)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenoxy)-N-methylpropanamide
CID 97267392
(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 8874769
(2S)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 8874773
2-(2-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 132661581
N-methyl-2-phenoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 6463137
2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 50875020
(2R)-2-(4-methoxyphenoxy)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 7425589
(2R)-2-(4-tert-butylphenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 97267380
(2R)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenoxy)-N-propan-2-ylpropanamide
CID 40644442
(2R)-2-(4-chloro-3-methylphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-prop-2-enylpropanamide
CID 8894930

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The IUPAC name of (2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (CID 8894962) is (2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is Cc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccc(Cl)c(C)c3)n2)cc1.
What is the InChIKey of (2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The InChIKey is XQQBBPXEMRAMQX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13-5-7-16(8-6-13)20-23-19(28-24-20)12-25(4)21(26)15(3)27-17-9-10-18(22)14(2)11-17/h5-11,15H,12H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
(2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide has a molecular weight of 399.88 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is sourced from PubChem (CID 8894962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).