N-[5-[(E)-cyano-(3,4-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3,4-oxadiazol-2-yl]benzamide

C26H17N5O2S — CID 57327775

About N-[5-[(E)-cyano-(3,4-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3,4-oxadiazol-2-yl]benzamide

N-[5-[(E)-cyano-(3,4-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 57327775) has the molecular formula C26H17N5O2S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[5-[(E)-cyano-(3,4-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[(E)-cyano-(3,4-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 57327775
• Molecular Formula: C26H17N5O2S
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.11
• IUPAC Name: N-[5-[(E)-cyano-(3,4-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: N#C/C(=C1\SC=C(c2ccccc2)N1c1ccccc1)c1nnc(NC(=O)c2ccccc2)o1
• InChI: InChI=1S/C26H17N5O2S/c27-16-21(24-29-30-26(33-24)28-23(32)19-12-6-2-7-13-19)25-31(20-14-8-3-9-15-20)22(17-34-25)18-10-4-1-5-11-18/h1-15,17H,(H,28,30,32)/b25-21+
• InChIKey: YZMISIZVNFVFDJ-NJNXFGOHSA-N
• XLogP: 5.77
• TPSA: 95.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-cyano-(3,4-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3,4-oxadiazol-2-yl]benzamide?

The IUPAC name of N-[5-[(E)-cyano-(3,4-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3,4-oxadiazol-2-yl]benzamide (CID 57327775) is N-[5-[(E)-cyano-(3,4-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3,4-oxadiazol-2-yl]benzamide.

What is the SMILES notation for N-[5-[(E)-cyano-(3,4-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3,4-oxadiazol-2-yl]benzamide?

The canonical SMILES for N-[5-[(E)-cyano-(3,4-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3,4-oxadiazol-2-yl]benzamide is N#C/C(=C1\SC=C(c2ccccc2)N1c1ccccc1)c1nnc(NC(=O)c2ccccc2)o1.

What is the InChIKey of N-[5-[(E)-cyano-(3,4-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3,4-oxadiazol-2-yl]benzamide?

The InChIKey is YZMISIZVNFVFDJ-NJNXFGOHSA-N. The full InChI is InChI=1S/C26H17N5O2S/c27-16-21(24-29-30-26(33-24)28-23(32)19-12-6-2-7-13-19)25-31(20-14-8-3-9-15-20)22(17-34-25)18-10-4-1-5-11-18/h1-15,17H,(H,28,30,32)/b25-21+.

What are the key properties of N-[5-[(E)-cyano-(3,4-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3,4-oxadiazol-2-yl]benzamide?

N-[5-[(E)-cyano-(3,4-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 463.52 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E)-cyano-(3,4-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 57327775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).