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

C22H24ClN3O3 — CID 8875205

IUPAC(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylbutanamide
SMILESCC[C@H](Oc1ccccc1)C(=O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)C
InChIInChI=1S/C22H24ClN3O3/c1-4-19(28-18-8-6-5-7-9-18)22(27)26(15(2)3)14-20-24-21(25-29-20)16-10-12-17(23)13-11-16/h5-13,15,19H,4,14H2,1-3H3/t19-/m0/s1
InChIKeyRGEZYVYVJLQYLI-IBGZPJMESA-N
MW413.91 g/mol
LogP4.98
Rot. Bonds8

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

(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylbutanamide (PubChem CID 8875205) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is (2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylbutanamide
PubChem CID8875205
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylbutanamide
SMILESCC[C@H](Oc1ccccc1)C(=O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)C
InChIInChI=1S/C22H24ClN3O3/c1-4-19(28-18-8-6-5-7-9-18)22(27)26(15(2)3)14-20-24-21(25-29-20)16-10-12-17(23)13-11-16/h5-13,15,19H,4,14H2,1-3H3/t19-/m0/s1
InChIKeyRGEZYVYVJLQYLI-IBGZPJMESA-N
XLogP4.98
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxybutanamide
CID 17096204
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-2-phenoxybutanamide
CID 17096205
(2R)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenoxy)-N-propan-2-ylpropanamide
CID 40644442
(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-2-phenoxypropanamide
CID 8874772
(2R)-2-(3-chlorophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylpropanamide
CID 40638297
(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 8874769
(2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide
CID 8875213
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenoxy)-N-methylbutanamide
CID 132662134
2-(4-methylphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylpropanamide
CID 3899843
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 6485217
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 2990719
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-diphenyl-N-propan-2-ylacetamide
CID 2990393

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylbutanamide (CID 8875205) is (2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylbutanamide is CC[C@H](Oc1ccccc1)C(=O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)C.
What is the InChIKey of (2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylbutanamide?
The InChIKey is RGEZYVYVJLQYLI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-4-19(28-18-8-6-5-7-9-18)22(27)26(15(2)3)14-20-24-21(25-29-20)16-10-12-17(23)13-11-16/h5-13,15,19H,4,14H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylbutanamide?
(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylbutanamide has a molecular weight of 413.91 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylbutanamide is sourced from PubChem (CID 8875205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).