3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide

C21H31N3O4 — CID 25494124

IUPAC3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)N[C@@H](C)CCCC(C)C)n2)cc1OC
InChIInChI=1S/C21H31N3O4/c1-14(2)7-6-8-15(3)22-19(25)11-12-20-23-21(24-28-20)16-9-10-17(26-4)18(13-16)27-5/h9-10,13-15H,6-8,11-12H2,1-5H3,(H,22,25)/t15-/m0/s1
InChIKeyVADNGGMFKWKXCJ-HNNXBMFYSA-N
MW389.50 g/mol
LogP4.02
Rot. Bonds11

About 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide

3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide (PubChem CID 25494124) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide
PubChem CID25494124
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)N[C@@H](C)CCCC(C)C)n2)cc1OC
InChIInChI=1S/C21H31N3O4/c1-14(2)7-6-8-15(3)22-19(25)11-12-20-23-21(24-28-20)16-9-10-17(26-4)18(13-16)27-5/h9-10,13-15H,6-8,11-12H2,1-5H3,(H,22,25)/t15-/m0/s1
InChIKeyVADNGGMFKWKXCJ-HNNXBMFYSA-N
XLogP4.02
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methylheptan-2-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 43015765
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(5-methylhexan-2-yl)propanamide
CID 18134897
N-(6-methylheptan-2-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 134044538
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpropanehydrazide
CID 9092622
3-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 2986039
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-pentylpropanamide
CID 18108283
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55651467
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-pentan-2-ylpropanamide
CID 18092722
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46442154
N-(2,6-dichlorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100761019
N-(3-chloro-4-methoxyphenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9083038
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(naphthalen-1-ylmethyl)propanamide
CID 100761177

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide (CID 25494124) is 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide is COc1ccc(-c2noc(CCC(=O)N[C@@H](C)CCCC(C)C)n2)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide?
The InChIKey is VADNGGMFKWKXCJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-14(2)7-6-8-15(3)22-19(25)11-12-20-23-21(24-28-20)16-9-10-17(26-4)18(13-16)27-5/h9-10,13-15H,6-8,11-12H2,1-5H3,(H,22,25)/t15-/m0/s1.
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide?
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide has a molecular weight of 389.50 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide is sourced from PubChem (CID 25494124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).