3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide

C23H22FN3O4 — CID 55925251

IUPAC3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide
SMILESCc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)n2)cc1F
InChIInChI=1S/C23H22FN3O4/c1-14-4-5-15(12-17(14)24)22-26-21(31-27-22)9-8-20(28)25-16-6-7-18-19(13-16)30-23(29-18)10-2-3-11-23/h4-7,12-13H,2-3,8-11H2,1H3,(H,25,28)
InChIKeyGJXSHIOJDLZMJP-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.80
Rot. Bonds5

About 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide

3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide (PubChem CID 55925251) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide.

Molecular Properties

Compound Name3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide
PubChem CID55925251
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide
SMILESCc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)n2)cc1F
InChIInChI=1S/C23H22FN3O4/c1-14-4-5-15(12-17(14)24)22-26-21(31-27-22)9-8-20(28)25-16-6-7-18-19(13-16)30-23(29-18)10-2-3-11-23/h4-7,12-13H,2-3,8-11H2,1H3,(H,25,28)
InChIKeyGJXSHIOJDLZMJP-UHFFFAOYSA-N
XLogP4.80
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide
CID 46588142
N-(4-bromo-3-methylphenyl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55924078
N-(4-acetylphenyl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 60547348
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 111331338
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-iodophenyl)propanamide
CID 55925235
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-propan-2-yloxyphenyl)propanamide
CID 55923884
4-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-(4-methoxyphenyl)benzamide
CID 60546123
N-[4-(3-amino-3-oxopropoxy)phenyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55960120
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyphenyl)propanamide
CID 51089496
N-(3,4-difluorophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9080473
3-fluoro-4-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26707616
N-(3-aminopropyl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119406192

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide?
The IUPAC name of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide (CID 55925251) is 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide.
What is the SMILES notation for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide?
The canonical SMILES for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide is Cc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)n2)cc1F.
What is the InChIKey of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide?
The InChIKey is GJXSHIOJDLZMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-14-4-5-15(12-17(14)24)22-26-21(31-27-22)9-8-20(28)25-16-6-7-18-19(13-16)30-23(29-18)10-2-3-11-23/h4-7,12-13H,2-3,8-11H2,1H3,(H,25,28).
What are the key properties of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide?
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide has a molecular weight of 423.44 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide is sourced from PubChem (CID 55925251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).