N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide

C21H22ClN3O3 — CID 132661146

IUPACN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
SMILESCC(Oc1ccccc1C(C)C)C(=O)NCc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C21H22ClN3O3/c1-13(2)15-8-5-7-11-18(15)27-14(3)21(26)23-12-19-24-20(25-28-19)16-9-4-6-10-17(16)22/h4-11,13-14H,12H2,1-3H3,(H,23,26)
InChIKeyHKDDVBNTTPTLBZ-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.60
Rot. Bonds7

About N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide

N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide (PubChem CID 132661146) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound NameN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
PubChem CID132661146
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
SMILESCC(Oc1ccccc1C(C)C)C(=O)NCc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C21H22ClN3O3/c1-13(2)15-8-5-7-11-18(15)27-14(3)21(26)23-12-19-24-20(25-28-19)16-9-4-6-10-17(16)22/h4-11,13-14H,12H2,1-3H3,(H,23,26)
InChIKeyHKDDVBNTTPTLBZ-UHFFFAOYSA-N
XLogP4.60
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(2-chlorophenoxy)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 97267412
(2R)-2-amino-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 124500623
(2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenoxy)butanamide
CID 97267545
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-fluorophenoxy)butanamide
CID 50874934
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzamide
CID 4970836
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 6492197
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide
CID 132661143
(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid
CID 67413965
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 71819912
2-(2-methylphenoxy)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 132652415
(2R)-2-(2,4-dichlorophenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 8874789
N-[(2-fluorophenyl)methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 17068382

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide?
The IUPAC name of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide (CID 132661146) is N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide?
The canonical SMILES for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide is CC(Oc1ccccc1C(C)C)C(=O)NCc1nc(-c2ccccc2Cl)no1.
What is the InChIKey of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide?
The InChIKey is HKDDVBNTTPTLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13(2)15-8-5-7-11-18(15)27-14(3)21(26)23-12-19-24-20(25-28-19)16-9-4-6-10-17(16)22/h4-11,13-14H,12H2,1-3H3,(H,23,26).
What are the key properties of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide?
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide has a molecular weight of 399.88 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 132661146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).