N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide

C22H24ClN3O3 — CID 100717151

IUPACN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide
SMILESCOc1cc(C)c(C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1C(C)C
InChIInChI=1S/C22H24ClN3O3/c1-13(2)16-11-17(14(3)10-19(16)28-5)22(27)26(4)12-20-24-21(25-29-20)15-8-6-7-9-18(15)23/h6-11,13H,12H2,1-5H3
InChIKeyOGPDGVHAUGPMOZ-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.10
Rot. Bonds6

About N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide

N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide (PubChem CID 100717151) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide
PubChem CID100717151
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC NameN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide
SMILESCOc1cc(C)c(C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1C(C)C
InChIInChI=1S/C22H24ClN3O3/c1-13(2)16-11-17(14(3)10-19(16)28-5)22(27)26(4)12-20-24-21(25-29-20)15-8-6-7-9-18(15)23/h6-11,13H,12H2,1-5H3
InChIKeyOGPDGVHAUGPMOZ-UHFFFAOYSA-N
XLogP5.10
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethoxy-N-methylbenzamide
CID 50874671
2,4-dichloro-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzamide
CID 50874541
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 50875111
(2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 97267523
(2R)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylpropanamide
CID 97498518
5-chloro-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-N-methylbenzamide
CID 8875250
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylacetamide
CID 50874765
methyl 2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]acetate
CID 60661749
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995009
2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-dimethylbenzamide
CID 6494803
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 132661146
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzamide
CID 4970836

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide?
The IUPAC name of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide (CID 100717151) is N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide.
What is the SMILES notation for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide?
The canonical SMILES for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide is COc1cc(C)c(C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1C(C)C.
What is the InChIKey of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide?
The InChIKey is OGPDGVHAUGPMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-13(2)16-11-17(14(3)10-19(16)28-5)22(27)26(4)12-20-24-21(25-29-20)15-8-6-7-9-18(15)23/h6-11,13H,12H2,1-5H3.
What are the key properties of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide?
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide has a molecular weight of 413.91 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 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]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide is sourced from PubChem (CID 100717151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).