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

C21H19N5O3S2 — CID 17344243

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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 17344243) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

• Compound Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• PubChem CID: 17344243
• Molecular Formula: C21H19N5O3S2
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.09
• IUPAC Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• SMILES: COc1ccccc1-c1noc(CCC(=O)Nc2nnc(SCc3ccccc3)s2)n1
• InChI: InChI=1S/C21H19N5O3S2/c1-28-16-10-6-5-9-15(16)19-23-18(29-26-19)12-11-17(27)22-20-24-25-21(31-20)30-13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,22,24,27)
• InChIKey: PWHZWBLOOPVFLM-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 103.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?

The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 17344243) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

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

The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is COc1ccccc1-c1noc(CCC(=O)Nc2nnc(SCc3ccccc3)s2)n1.

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

The InChIKey is PWHZWBLOOPVFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-28-16-10-6-5-9-15(16)19-23-18(29-26-19)12-11-17(27)22-20-24-25-21(31-20)30-13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,22,24,27).

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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 453.55 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 17344243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).