N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C17H17ClN4O2S2 — CID 3274120

About N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 3274120) has the molecular formula C17H17ClN4O2S2 and a molecular weight of 408.94 g/mol. Its IUPAC name is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 3274120
• Molecular Formula: C17H17ClN4O2S2
• Molecular Weight: 408.94 g/mol
• Exact Mass: 408.05
• IUPAC Name: N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: CCC(C)Sc1nnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1
• InChI: InChI=1S/C17H17ClN4O2S2/c1-4-9(2)25-17-21-20-16(26-17)19-15(23)13-10(3)24-22-14(13)11-7-5-6-8-12(11)18/h5-9H,4H2,1-3H3,(H,19,20,23)
• InChIKey: GLGJRXYOTJXJCV-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.94
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 3274120) is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is CCC(C)Sc1nnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1.

What is the InChIKey of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is GLGJRXYOTJXJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S2/c1-4-9(2)25-17-21-20-16(26-17)19-15(23)13-10(3)24-22-14(13)11-7-5-6-8-12(11)18/h5-9H,4H2,1-3H3,(H,19,20,23).

What are the key properties of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 408.94 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 3274120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).