2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide

C25H31FN6O5S — CID 16542757

About 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide

2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide (PubChem CID 16542757) has the molecular formula C25H31FN6O5S and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 16542757
• Molecular Formula: C25H31FN6O5S
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.21
• IUPAC Name: 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
• SMILES: CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nnc(COc2ccccc2F)n1N
• InChI: InChI=1S/C25H31FN6O5S/c1-3-35-21-14-19(31-9-11-34-12-10-31)22(36-4-2)13-18(21)28-24(33)16-38-25-30-29-23(32(25)27)15-37-20-8-6-5-7-17(20)26/h5-8,13-14H,3-4,9-12,15-16,27H2,1-2H3,(H,28,33)
• InChIKey: YCWNGBLWMJPAGS-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide (CID 16542757) is 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide.

What is the SMILES notation for 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide?

The canonical SMILES for 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nnc(COc2ccccc2F)n1N.

What is the InChIKey of 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide?

The InChIKey is YCWNGBLWMJPAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O5S/c1-3-35-21-14-19(31-9-11-34-12-10-31)22(36-4-2)13-18(21)28-24(33)16-38-25-30-29-23(32(25)27)15-37-20-8-6-5-7-17(20)26/h5-8,13-14H,3-4,9-12,15-16,27H2,1-2H3,(H,28,33).

What are the key properties of 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide?

2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide has a molecular weight of 546.63 g/mol, XLogP of 3.07, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 16542757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).