N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C21H22ClN3O3 — CID 31066407

IUPACN-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1
InChIInChI=1S/C21H22ClN3O3/c1-13(2)14-4-6-15(7-5-14)21-24-20(28-25-21)11-10-19(26)23-17-12-16(22)8-9-18(17)27-3/h4-9,12-13H,10-11H2,1-3H3,(H,23,26)
InChIKeyIETNOQGSJFEPJX-UHFFFAOYSA-N
MW399.88 g/mol
LogP5.09
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 31066407) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID31066407
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1
InChIInChI=1S/C21H22ClN3O3/c1-13(2)14-4-6-15(7-5-14)21-24-20(28-25-21)11-10-19(26)23-17-12-16(22)8-9-18(17)27-3/h4-9,12-13H,10-11H2,1-3H3,(H,23,26)
InChIKeyIETNOQGSJFEPJX-UHFFFAOYSA-N
XLogP5.09
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760642
N-(2,4-dichlorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26584637
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 55500294
4-chloro-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-propan-2-ylbenzamide
CID 55807409
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]acetamide
CID 4792677
N-(4-bromo-2-chlorophenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55512552
N-(2,5-dimethylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31063914
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46442154
2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide
CID 32513217
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide
CID 20912675
N-(5-amino-2-methylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 120568275
2,4-difluoro-5-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzamide
CID 56570825

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 31066407) is N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is COc1ccc(Cl)cc1NC(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is IETNOQGSJFEPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13(2)14-4-6-15(7-5-14)21-24-20(28-25-21)11-10-19(26)23-17-12-16(22)8-9-18(17)27-3/h4-9,12-13H,10-11H2,1-3H3,(H,23,26).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 399.88 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 31066407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).