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

C29H26N6O2 — CID 52938052

IUPAC5-[3-[(1S)-1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCc3nc4ccccc4[nH]3)no2)cc1C#N
InChIInChI=1S/C29H26N6O2/c1-17(2)36-26-13-10-18(14-19(26)15-30)29-34-28(35-37-29)22-7-5-6-21-20(22)11-12-23(21)31-16-27-32-24-8-3-4-9-25(24)33-27/h3-10,13-14,17,23,31H,11-12,16H2,1-2H3,(H,32,33)/t23-/m0/s1
InChIKeyWVGSMYHTAUFICE-QHCPKHFHSA-N
MW490.57 g/mol
LogP5.72
Rot. Bonds7

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

5-[3-[(1S)-1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 52938052) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 5-[3-[(1S)-1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[(1S)-1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID52938052
Molecular FormulaC29H26N6O2
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC Name5-[3-[(1S)-1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCc3nc4ccccc4[nH]3)no2)cc1C#N
InChIInChI=1S/C29H26N6O2/c1-17(2)36-26-13-10-18(14-19(26)15-30)29-34-28(35-37-29)22-7-5-6-21-20(22)11-12-23(21)31-16-27-32-24-8-3-4-9-25(24)33-27/h3-10,13-14,17,23,31H,11-12,16H2,1-2H3,(H,32,33)/t23-/m0/s1
InChIKeyWVGSMYHTAUFICE-QHCPKHFHSA-N
XLogP5.72
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[3-[(1S)-1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-[(1S)-1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 52938052) is 5-[3-[(1S)-1-(1H-benzimidazol-2-ylmethylamino)-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-[(1S)-1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[(1S)-1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCc3nc4ccccc4[nH]3)no2)cc1C#N.
What is the InChIKey of 5-[3-[(1S)-1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is WVGSMYHTAUFICE-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H26N6O2/c1-17(2)36-26-13-10-18(14-19(26)15-30)29-34-28(35-37-29)22-7-5-6-21-20(22)11-12-23(21)31-16-27-32-24-8-3-4-9-25(24)33-27/h3-10,13-14,17,23,31H,11-12,16H2,1-2H3,(H,32,33)/t23-/m0/s1.
What are the key properties of 5-[3-[(1S)-1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[(1S)-1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 490.57 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 52938052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).