2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]acetamide

C25H24N6O2S2 — CID 16556147

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]acetamide

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 16556147) has the molecular formula C25H24N6O2S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]acetamide
• PubChem CID: 16556147
• Molecular Formula: C25H24N6O2S2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.14
• IUPAC Name: 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]acetamide
• SMILES: O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C/c1ccc(N2CCOCC2)s1
• InChI: InChI=1S/C25H24N6O2S2/c32-22(27-26-17-21-11-12-23(35-21)30-13-15-33-16-14-30)18-34-25-29-28-24(19-7-3-1-4-8-19)31(25)20-9-5-2-6-10-20/h1-12,17H,13-16,18H2,(H,27,32)/b26-17+
• InChIKey: GPOPOEZOTSJFIS-YZSQISJMSA-N
• XLogP: 4.07
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]acetamide?

The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]acetamide (CID 16556147) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C/c1ccc(N2CCOCC2)s1.

What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]acetamide?

The InChIKey is GPOPOEZOTSJFIS-YZSQISJMSA-N. The full InChI is InChI=1S/C25H24N6O2S2/c32-22(27-26-17-21-11-12-23(35-21)30-13-15-33-16-14-30)18-34-25-29-28-24(19-7-3-1-4-8-19)31(25)20-9-5-2-6-10-20/h1-12,17H,13-16,18H2,(H,27,32)/b26-17+.

What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]acetamide?

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 504.64 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 16556147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).