N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C22H21N5O2S2 — CID 24622345

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 24622345) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

• Compound Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• PubChem CID: 24622345
• Molecular Formula: C22H21N5O2S2
• Molecular Weight: 451.58 g/mol
• Exact Mass: 451.11
• IUPAC Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• SMILES: CCc1ccc(-c2noc(CCC(=O)Nc3nnc(SCc4ccccc4)s3)n2)cc1
• InChI: InChI=1S/C22H21N5O2S2/c1-2-15-8-10-17(11-9-15)20-24-19(29-27-20)13-12-18(28)23-21-25-26-22(31-21)30-14-16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H,23,25,28)
• InChIKey: QGPPYVAFVAHWRT-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 93.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?

The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 24622345) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?

The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is CCc1ccc(-c2noc(CCC(=O)Nc3nnc(SCc4ccccc4)s3)n2)cc1.

What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?

The InChIKey is QGPPYVAFVAHWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-2-15-8-10-17(11-9-15)20-24-19(29-27-20)13-12-18(28)23-21-25-26-22(31-21)30-14-16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H,23,25,28).

What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 451.58 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 24622345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).