N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide

C24H19N5O2S — CID 88981712

About N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide

N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 88981712) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
• PubChem CID: 88981712
• Molecular Formula: C24H19N5O2S
• Molecular Weight: 441.52 g/mol
• Exact Mass: 441.13
• IUPAC Name: N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
• SMILES: Nc1ccc(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ccccc5)cc4s3)o2)cc1
• InChI: InChI=1S/C24H19N5O2S/c25-17-7-9-18(10-8-17)26-21(30)13-22-28-29-23(31-22)14-24-27-19-11-6-16(12-20(19)32-24)15-4-2-1-3-5-15/h1-12H,13-14,25H2,(H,26,30)
• InChIKey: VDNBZRQBKFIBLF-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 106.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.52
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?

The IUPAC name of N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 88981712) is N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.

What is the SMILES notation for N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?

The canonical SMILES for N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is Nc1ccc(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ccccc5)cc4s3)o2)cc1.

What is the InChIKey of N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?

The InChIKey is VDNBZRQBKFIBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S/c25-17-7-9-18(10-8-17)26-21(30)13-22-28-29-23(31-22)14-24-27-19-11-6-16(12-20(19)32-24)15-4-2-1-3-5-15/h1-12H,13-14,25H2,(H,26,30).

What are the key properties of N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?

N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 441.52 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 88981712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).