3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide

C22H25N3O3 — CID 46996832

IUPAC3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide
SMILESCOc1ccccc1-c1noc(CCC(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)n1
InChIInChI=1S/C22H25N3O3/c1-27-18-5-3-2-4-16(18)21-24-20(28-25-21)9-8-19(26)23-13-14-12-15-6-7-17(14)22(15)10-11-22/h2-7,14-15,17H,8-13H2,1H3,(H,23,26)/t14-,15-,17-/m1/s1
InChIKeyGLBYDAGXJNZTBK-BFYDXBDKSA-N
MW379.46 g/mol
LogP3.40
Rot. Bonds7

About 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide

3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide (PubChem CID 46996832) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide
PubChem CID46996832
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide
SMILESCOc1ccccc1-c1noc(CCC(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)n1
InChIInChI=1S/C22H25N3O3/c1-27-18-5-3-2-4-16(18)21-24-20(28-25-21)9-8-19(26)23-13-14-12-15-6-7-17(14)22(15)10-11-22/h2-7,14-15,17H,8-13H2,1H3,(H,23,26)/t14-,15-,17-/m1/s1
InChIKeyGLBYDAGXJNZTBK-BFYDXBDKSA-N
XLogP3.40
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 50957271
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CID 55201236
N-[(2-fluorophenyl)methyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110330856
N-[2-(4-methoxyphenoxy)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110330882
N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide;hydrochloride
CID 154895973
N-[(2-methoxyphenyl)methyl]-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 100761955
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 50953070
N,N-diethyl-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 2019912
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 5130333
N-[2-(2-methoxyphenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30135441
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 131925778
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylpropan-1-one
CID 3721998

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide?
The IUPAC name of 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide (CID 46996832) is 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide.
What is the SMILES notation for 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide?
The canonical SMILES for 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide is COc1ccccc1-c1noc(CCC(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)n1.
What is the InChIKey of 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide?
The InChIKey is GLBYDAGXJNZTBK-BFYDXBDKSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-27-18-5-3-2-4-16(18)21-24-20(28-25-21)9-8-19(26)23-13-14-12-15-6-7-17(14)22(15)10-11-22/h2-7,14-15,17H,8-13H2,1H3,(H,23,26)/t14-,15-,17-/m1/s1.
What are the key properties of 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide?
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide has a molecular weight of 379.46 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]propanamide is sourced from PubChem (CID 46996832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).