(2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile

C21H21N3O4S — CID 8520857

About (2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile

(2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile (PubChem CID 8520857) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile.

Molecular Properties

• Compound Name: (2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile
• PubChem CID: 8520857
• Molecular Formula: C21H21N3O4S
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.13
• IUPAC Name: (2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile
• SMILES: COc1cc(-c2nnc(S[C@H](C#N)Cc3ccc(C)cc3)o2)cc(OC)c1OC
• InChI: InChI=1S/C21H21N3O4S/c1-13-5-7-14(8-6-13)9-16(12-22)29-21-24-23-20(28-21)15-10-17(25-2)19(27-4)18(11-15)26-3/h5-8,10-11,16H,9H2,1-4H3/t16-/m0/s1
• InChIKey: KSICMRNISKGCOK-INIZCTEOSA-N
• XLogP: 4.30
• TPSA: 90.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile?

The IUPAC name of (2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile (CID 8520857) is (2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile.

What is the SMILES notation for (2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile?

The canonical SMILES for (2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile is COc1cc(-c2nnc(S[C@H](C#N)Cc3ccc(C)cc3)o2)cc(OC)c1OC.

What is the InChIKey of (2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile?

The InChIKey is KSICMRNISKGCOK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-5-7-14(8-6-13)9-16(12-22)29-21-24-23-20(28-21)15-10-17(25-2)19(27-4)18(11-15)26-3/h5-8,10-11,16H,9H2,1-4H3/t16-/m0/s1.

What are the key properties of (2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile?

(2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile has a molecular weight of 411.48 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 8520857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).