3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile

C25H25N5O2S — CID 55373810

About 3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile

3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile (PubChem CID 55373810) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
• PubChem CID: 55373810
• Molecular Formula: C25H25N5O2S
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.17
• IUPAC Name: 3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
• SMILES: CCN(CC)c1ccc(-c2nnc(SCC(=O)c3cn(CCC#N)c4ccccc34)o2)cc1
• InChI: InChI=1S/C25H25N5O2S/c1-3-29(4-2)19-12-10-18(11-13-19)24-27-28-25(32-24)33-17-23(31)21-16-30(15-7-14-26)22-9-6-5-8-20(21)22/h5-6,8-13,16H,3-4,7,15,17H2,1-2H3
• InChIKey: OBCYIRJSYLVMEZ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 87.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?

The IUPAC name of 3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile (CID 55373810) is 3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile.

What is the SMILES notation for 3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?

The canonical SMILES for 3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile is CCN(CC)c1ccc(-c2nnc(SCC(=O)c3cn(CCC#N)c4ccccc34)o2)cc1.

What is the InChIKey of 3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?

The InChIKey is OBCYIRJSYLVMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-3-29(4-2)19-12-10-18(11-13-19)24-27-28-25(32-24)33-17-23(31)21-16-30(15-7-14-26)22-9-6-5-8-20(21)22/h5-6,8-13,16H,3-4,7,15,17H2,1-2H3.

What are the key properties of 3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?

3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile has a molecular weight of 459.58 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 55373810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).