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

C24H24N4OS — CID 118358618

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

5-[5-[1-(azetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 118358618) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 5-[5-[1-(azetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[5-[1-(azetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 118358618
• Molecular Formula: C24H24N4OS
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.17
• IUPAC Name: 5-[5-[1-(azetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC4N3CCC3)s2)cc1C#N
• InChI: InChI=1S/C24H24N4OS/c1-15(2)29-22-10-7-16(13-17(22)14-25)23-26-27-24(30-23)20-6-3-5-19-18(20)8-9-21(19)28-11-4-12-28/h3,5-7,10,13,15,21H,4,8-9,11-12H2,1-2H3
• InChIKey: OXSAUSHORHWBGZ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 62.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(azetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[5-[1-(azetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 118358618) is 5-[5-[1-(azetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[5-[1-(azetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[5-[1-(azetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC4N3CCC3)s2)cc1C#N.

What is the InChIKey of 5-[5-[1-(azetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is OXSAUSHORHWBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-15(2)29-22-10-7-16(13-17(22)14-25)23-26-27-24(30-23)20-6-3-5-19-18(20)8-9-21(19)28-11-4-12-28/h3,5-7,10,13,15,21H,4,8-9,11-12H2,1-2H3.

What are the key properties of 5-[5-[1-(azetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?

5-[5-[1-(azetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 416.55 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[1-(azetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 118358618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).