(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide

C23H27N3O2S — CID 9457960

About (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide

(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide (PubChem CID 9457960) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
• PubChem CID: 9457960
• Molecular Formula: C23H27N3O2S
• Molecular Weight: 409.56 g/mol
• Exact Mass: 409.18
• IUPAC Name: (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
• SMILES: CCC[C@H](NC(=O)[C@H](C)Sc1nnc(-c2ccc(C)c(C)c2)o1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2S/c1-5-9-20(18-10-7-6-8-11-18)24-21(27)17(4)29-23-26-25-22(28-23)19-13-12-15(2)16(3)14-19/h6-8,10-14,17,20H,5,9H2,1-4H3,(H,24,27)/t17-,20-/m0/s1
• InChIKey: FYQRGXDOAXKAQX-PXNSSMCTSA-N
• XLogP: 5.49
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide?

The IUPAC name of (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide (CID 9457960) is (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide.

What is the SMILES notation for (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide?

The canonical SMILES for (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide is CCC[C@H](NC(=O)[C@H](C)Sc1nnc(-c2ccc(C)c(C)c2)o1)c1ccccc1.

What is the InChIKey of (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide?

The InChIKey is FYQRGXDOAXKAQX-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-5-9-20(18-10-7-6-8-11-18)24-21(27)17(4)29-23-26-25-22(28-23)19-13-12-15(2)16(3)14-19/h6-8,10-14,17,20H,5,9H2,1-4H3,(H,24,27)/t17-,20-/m0/s1.

What are the key properties of (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide?

(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide has a molecular weight of 409.56 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide is sourced from PubChem (CID 9457960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).