(2S)-2-(2-chlorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide

C20H20ClN3O4 — CID 97267417

IUPAC(2S)-2-(2-chlorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
SMILESCOc1cccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccccc3Cl)n2)c1
InChIInChI=1S/C20H20ClN3O4/c1-13(27-17-10-5-4-9-16(17)21)20(25)24(2)12-18-22-19(23-28-18)14-7-6-8-15(11-14)26-3/h4-11,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyKTQBSVYSVUDBNV-ZDUSSCGKSA-N
MW401.85 g/mol
LogP3.82
Rot. Bonds7

About (2S)-2-(2-chlorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide

(2S)-2-(2-chlorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide (PubChem CID 97267417) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
PubChem CID97267417
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name(2S)-2-(2-chlorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
SMILESCOc1cccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccccc3Cl)n2)c1
InChIInChI=1S/C20H20ClN3O4/c1-13(27-17-10-5-4-9-16(17)21)20(25)24(2)12-18-22-19(23-28-18)14-7-6-8-15(11-14)26-3/h4-11,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyKTQBSVYSVUDBNV-ZDUSSCGKSA-N
XLogP3.82
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 132661581
2-(3-methoxyphenoxy)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 132657248
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-naphthalen-1-yloxypropanamide
CID 132665420
(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenoxy)-N-methylpropanamide
CID 97267527
(2R)-2-(4-methoxyphenoxy)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 7425589
(2S)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 8874773
N-methyl-2-phenoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 6463137
N-methyl-2-naphthalen-1-yloxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 132658557
3-chloro-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzamide
CID 50874619
3-(2,6-dichlorophenyl)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 100604591
(2S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100629800
(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 8874769

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-(2-chlorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide (CID 97267417) is (2S)-2-(2-chlorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-(2-chlorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-(2-chlorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide is COc1cccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccccc3Cl)n2)c1.
What is the InChIKey of (2S)-2-(2-chlorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide?
The InChIKey is KTQBSVYSVUDBNV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-13(27-17-10-5-4-9-16(17)21)20(25)24(2)12-18-22-19(23-28-18)14-7-6-8-15(11-14)26-3/h4-11,13H,12H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-2-(2-chlorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide?
(2S)-2-(2-chlorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide has a molecular weight of 401.85 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenoxy)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide is sourced from PubChem (CID 97267417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).