N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C21H19ClFN3O2S — CID 58390844

About N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 58390844) has the molecular formula C21H19ClFN3O2S and a molecular weight of 431.92 g/mol. Its IUPAC name is N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 58390844
• Molecular Formula: C21H19ClFN3O2S
• Molecular Weight: 431.92 g/mol
• Exact Mass: 431.09
• IUPAC Name: N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCCCN(C(=O)c1cccc(Cl)c1F)c1nnc(-c2ccc(C=O)cc2C)s1
• InChI: InChI=1S/C21H19ClFN3O2S/c1-3-4-10-26(20(28)16-6-5-7-17(22)18(16)23)21-25-24-19(29-21)15-9-8-14(12-27)11-13(15)2/h5-9,11-12H,3-4,10H2,1-2H3
• InChIKey: IFXWNOWBGMJPMT-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 63.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.92
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 58390844) is N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCCN(C(=O)c1cccc(Cl)c1F)c1nnc(-c2ccc(C=O)cc2C)s1.

What is the InChIKey of N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is IFXWNOWBGMJPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2S/c1-3-4-10-26(20(28)16-6-5-7-17(22)18(16)23)21-25-24-19(29-21)15-9-8-14(12-27)11-13(15)2/h5-9,11-12H,3-4,10H2,1-2H3.

What are the key properties of N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?

N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 431.92 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 58390844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).