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

C26H24N4O2S — CID 139334981

About 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

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 (PubChem CID 139334981) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139334981
• Molecular Formula: C26H24N4O2S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.16
• IUPAC Name: 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
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCc3cccs3)no2)cc1C#N
• InChI: InChI=1S/C26H24N4O2S/c1-16(2)31-24-11-8-17(13-18(24)14-27)26-29-25(30-32-26)22-7-3-6-21-20(22)9-10-23(21)28-15-19-5-4-12-33-19/h3-8,11-13,16,23,28H,9-10,15H2,1-2H3/t23-/m0/s1
• InChIKey: UPFBQLFEXBVPMT-QHCPKHFHSA-N
• XLogP: 5.90
• TPSA: 83.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCc3cccs3)no2)cc1C#N.

What is the InChIKey of 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?

The InChIKey is UPFBQLFEXBVPMT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-16(2)31-24-11-8-17(13-18(24)14-27)26-29-25(30-32-26)22-7-3-6-21-20(22)9-10-23(21)28-15-19-5-4-12-33-19/h3-8,11-13,16,23,28H,9-10,15H2,1-2H3/t23-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 456.57 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139334981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).