5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide

C22H20N4O2S2 — CID 17320867

About 5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide

5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide (PubChem CID 17320867) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
• PubChem CID: 17320867
• Molecular Formula: C22H20N4O2S2
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.10
• IUPAC Name: 5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(SCCCc2ccccc2)s1
• InChI: InChI=1S/C22H20N4O2S2/c1-15-18(19(26-28-15)17-12-6-3-7-13-17)20(27)23-21-24-25-22(30-21)29-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,23,24,27)
• InChIKey: UXELCHVYDPLRAO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide?

The IUPAC name of 5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide (CID 17320867) is 5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide?

The canonical SMILES for 5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(SCCCc2ccccc2)s1.

What is the InChIKey of 5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide?

The InChIKey is UXELCHVYDPLRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-15-18(19(26-28-15)17-12-6-3-7-13-17)20(27)23-21-24-25-22(30-21)29-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,23,24,27).

What are the key properties of 5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide?

5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 17320867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).