5-[3-[1-(ethoxyamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(2-methylpropoxy)benzonitrile

C24H26N4O3 — CID 175276961

IUPAC5-[3-[1-(ethoxyamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(2-methylpropoxy)benzonitrile
SMILESCCONC1CCc2c(-c3noc(-c4ccc(OCC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C24H26N4O3/c1-4-30-27-21-10-9-18-19(21)6-5-7-20(18)23-26-24(31-28-23)16-8-11-22(17(12-16)13-25)29-14-15(2)3/h5-8,11-12,15,21,27H,4,9-10,14H2,1-3H3
InChIKeyIRYJSPMFQKCBTE-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.84
Rot. Bonds8

About 5-[3-[1-(ethoxyamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(2-methylpropoxy)benzonitrile

5-[3-[1-(ethoxyamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(2-methylpropoxy)benzonitrile (PubChem CID 175276961) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-[3-[1-(ethoxyamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(2-methylpropoxy)benzonitrile.

Molecular Properties

Compound Name5-[3-[1-(ethoxyamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(2-methylpropoxy)benzonitrile
PubChem CID175276961
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name5-[3-[1-(ethoxyamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(2-methylpropoxy)benzonitrile
SMILESCCONC1CCc2c(-c3noc(-c4ccc(OCC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C24H26N4O3/c1-4-30-27-21-10-9-18-19(21)6-5-7-20(18)23-26-24(31-28-23)16-8-11-22(17(12-16)13-25)29-14-15(2)3/h5-8,11-12,15,21,27H,4,9-10,14H2,1-3H3
InChIKeyIRYJSPMFQKCBTE-UHFFFAOYSA-N
XLogP4.84
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344659
5-[3-[1-(1-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 146476680
5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938427
5-[3-[(1R)-1-[[(2R)-3-oxobutan-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344779
[2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate
CID 58344776
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-diethylacetamide
CID 76768359
2-propan-2-yloxy-5-[3-[(1S)-1-(thiophen-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 139334981
5-[3-[1-[[(2S)-2,3-dihydroxypropyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344718
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
5-[3-[1-(2-methyliminopropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 123995579
5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 156674548
N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-methoxyacetamide
CID 58344783

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(ethoxyamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(2-methylpropoxy)benzonitrile?
The IUPAC name of 5-[3-[1-(ethoxyamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(2-methylpropoxy)benzonitrile (CID 175276961) is 5-[3-[1-(ethoxyamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(2-methylpropoxy)benzonitrile.
What is the SMILES notation for 5-[3-[1-(ethoxyamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(2-methylpropoxy)benzonitrile?
The canonical SMILES for 5-[3-[1-(ethoxyamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(2-methylpropoxy)benzonitrile is CCONC1CCc2c(-c3noc(-c4ccc(OCC(C)C)c(C#N)c4)n3)cccc21.
What is the InChIKey of 5-[3-[1-(ethoxyamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(2-methylpropoxy)benzonitrile?
The InChIKey is IRYJSPMFQKCBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-4-30-27-21-10-9-18-19(21)6-5-7-20(18)23-26-24(31-28-23)16-8-11-22(17(12-16)13-25)29-14-15(2)3/h5-8,11-12,15,21,27H,4,9-10,14H2,1-3H3.
What are the key properties of 5-[3-[1-(ethoxyamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(2-methylpropoxy)benzonitrile?
5-[3-[1-(ethoxyamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(2-methylpropoxy)benzonitrile has a molecular weight of 418.50 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(ethoxyamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(2-methylpropoxy)benzonitrile is sourced from PubChem (CID 175276961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).