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

C24H26N4O4S — CID 52938304

IUPAC5-[3-[1-(2-methylsulfonylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCS(C)(=O)=O)no2)cc1C#N
InChIInChI=1S/C24H26N4O4S/c1-15(2)31-22-10-7-16(13-17(22)14-25)24-27-23(28-32-24)20-6-4-5-19-18(20)8-9-21(19)26-11-12-33(3,29)30/h4-7,10,13,15,21,26H,8-9,11-12H2,1-3H3
InChIKeyRPDHHUCVIGBRNS-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.68
Rot. Bonds8

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

5-[3-[1-(2-methylsulfonylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 52938304) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 5-[3-[1-(2-methylsulfonylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[1-(2-methylsulfonylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID52938304
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name5-[3-[1-(2-methylsulfonylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCS(C)(=O)=O)no2)cc1C#N
InChIInChI=1S/C24H26N4O4S/c1-15(2)31-22-10-7-16(13-17(22)14-25)24-27-23(28-32-24)20-6-4-5-19-18(20)8-9-21(19)26-11-12-33(3,29)30/h4-7,10,13,15,21,26H,8-9,11-12H2,1-3H3
InChIKeyRPDHHUCVIGBRNS-UHFFFAOYSA-N
XLogP3.68
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(2-methylsulfonylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-[1-(2-methylsulfonylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 52938304) is 5-[3-[1-(2-methylsulfonylethylamino)-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-(2-methylsulfonylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[1-(2-methylsulfonylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCS(C)(=O)=O)no2)cc1C#N.
What is the InChIKey of 5-[3-[1-(2-methylsulfonylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is RPDHHUCVIGBRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-15(2)31-22-10-7-16(13-17(22)14-25)24-27-23(28-32-24)20-6-4-5-19-18(20)8-9-21(19)26-11-12-33(3,29)30/h4-7,10,13,15,21,26H,8-9,11-12H2,1-3H3.
What are the key properties of 5-[3-[1-(2-methylsulfonylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[1-(2-methylsulfonylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 466.56 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(2-methylsulfonylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 52938304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).