(2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide

C22H25N3O3 — CID 40603676

IUPAC(2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide
SMILESCc1cccc(-c2noc(CN(C(=O)[C@H](C)Oc3ccccc3)C(C)C)n2)c1
InChIInChI=1S/C22H25N3O3/c1-15(2)25(22(26)17(4)27-19-11-6-5-7-12-19)14-20-23-21(24-28-20)18-10-8-9-16(3)13-18/h5-13,15,17H,14H2,1-4H3/t17-/m0/s1
InChIKeyJKZKQAJXWYXOAP-KRWDZBQOSA-N
MW379.46 g/mol
LogP4.25
Rot. Bonds7

About (2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide

(2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide (PubChem CID 40603676) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide
PubChem CID40603676
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide
SMILESCc1cccc(-c2noc(CN(C(=O)[C@H](C)Oc3ccccc3)C(C)C)n2)c1
InChIInChI=1S/C22H25N3O3/c1-15(2)25(22(26)17(4)27-19-11-6-5-7-12-19)14-20-23-21(24-28-20)18-10-8-9-16(3)13-18/h5-13,15,17H,14H2,1-4H3/t17-/m0/s1
InChIKeyJKZKQAJXWYXOAP-KRWDZBQOSA-N
XLogP4.25
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylpropanamide
CID 3899843
(2R)-2-(3-chlorophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylpropanamide
CID 40638297
(2R)-2-(4-methoxyphenoxy)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 7425589
(2S)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenoxy)-N-propan-2-ylpropanamide
CID 40906015
2-(3-methoxyphenoxy)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 132657248
(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-(4-methylphenoxy)-N-propan-2-ylpropanamide
CID 40644442
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 8836674
N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide
CID 84860842
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 1250310
N-methyl-2-phenoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 6463137
N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 133262004

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide (CID 40603676) is (2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide is Cc1cccc(-c2noc(CN(C(=O)[C@H](C)Oc3ccccc3)C(C)C)n2)c1.
What is the InChIKey of (2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide?
The InChIKey is JKZKQAJXWYXOAP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15(2)25(22(26)17(4)27-19-11-6-5-7-12-19)14-20-23-21(24-28-20)18-10-8-9-16(3)13-18/h5-13,15,17H,14H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide?
(2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide has a molecular weight of 379.46 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide is sourced from PubChem (CID 40603676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).