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

C27H31N5O3 — CID 144841117

IUPAC5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4)no2)cc1C#N.NC(=O)CN1CCCC1
InChIInChI=1S/C21H19N3O2.C6H12N2O/c1-13(2)25-19-10-9-15(11-16(19)12-22)21-23-20(24-26-21)18-8-4-6-14-5-3-7-17(14)18;7-6(9)5-8-3-1-2-4-8/h4,6,8-11,13H,3,5,7H2,1-2H3;1-5H2,(H2,7,9)
InChIKeySNFJTVAVSXHKFI-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.12
Rot. Bonds6

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

5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide (PubChem CID 144841117) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound Name5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide
PubChem CID144841117
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4)no2)cc1C#N.NC(=O)CN1CCCC1
InChIInChI=1S/C21H19N3O2.C6H12N2O/c1-13(2)25-19-10-9-15(11-16(19)12-22)21-23-20(24-26-21)18-8-4-6-14-5-3-7-17(14)18;7-6(9)5-8-3-1-2-4-8/h4,6,8-11,13H,3,5,7H2,1-2H3;1-5H2,(H2,7,9)
InChIKeySNFJTVAVSXHKFI-UHFFFAOYSA-N
XLogP4.12
TPSA118.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide?
The IUPAC name of 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide (CID 144841117) is 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide?
The canonical SMILES for 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4)no2)cc1C#N.NC(=O)CN1CCCC1.
What is the InChIKey of 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide?
The InChIKey is SNFJTVAVSXHKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2.C6H12N2O/c1-13(2)25-19-10-9-15(11-16(19)12-22)21-23-20(24-26-21)18-8-4-6-14-5-3-7-17(14)18;7-6(9)5-8-3-1-2-4-8/h4,6,8-11,13H,3,5,7H2,1-2H3;1-5H2,(H2,7,9).
What are the key properties of 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide?
5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide has a molecular weight of 473.58 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 144841117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).