5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C25H28N4O3 — CID 58344659

IUPAC5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCCC(CO)NC1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C25H28N4O3/c1-4-18(14-30)27-22-10-9-19-20(22)6-5-7-21(19)24-28-25(32-29-24)16-8-11-23(31-15(2)3)17(12-16)13-26/h5-8,11-12,15,18,22,27,30H,4,9-10,14H2,1-3H3
InChIKeyCYKXTAADDCWLEC-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.41
Rot. Bonds8

About 5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 58344659) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID58344659
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCCC(CO)NC1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C25H28N4O3/c1-4-18(14-30)27-22-10-9-19-20(22)6-5-7-21(19)24-28-25(32-29-24)16-8-11-23(31-15(2)3)17(12-16)13-26/h5-8,11-12,15,18,22,27,30H,4,9-10,14H2,1-3H3
InChIKeyCYKXTAADDCWLEC-UHFFFAOYSA-N
XLogP4.41
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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-[(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
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
5-[3-[1-(2-methyliminopropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 123995579
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
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
5-[3-[(1R)-1-[[2-(azetidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938927
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
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
N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyethanesulfonamide;N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-methoxyethanesulfonamide
CID 161460183

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 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) is 5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CCC(CO)NC1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21.
What is the InChIKey of 5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is CYKXTAADDCWLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-4-18(14-30)27-22-10-9-19-20(22)6-5-7-21(19)24-28-25(32-29-24)16-8-11-23(31-15(2)3)17(12-16)13-26/h5-8,11-12,15,18,22,27,30H,4,9-10,14H2,1-3H3.
What are the key properties of 5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 432.52 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 58344659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).