2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide

C25H26FN7O2S2 — CID 5023562

About 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide

2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 5023562) has the molecular formula C25H26FN7O2S2 and a molecular weight of 539.66 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 5023562
• Molecular Formula: C25H26FN7O2S2
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.16
• IUPAC Name: 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCCCN1CCOCC1)c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2F)n1
• InChI: InChI=1S/C25H26FN7O2S2/c26-19-4-1-2-5-21(19)33-23(18-6-9-27-10-7-18)30-31-25(33)37-17-22-29-20(16-36-22)24(34)28-8-3-11-32-12-14-35-15-13-32/h1-2,4-7,9-10,16H,3,8,11-15,17H2,(H,28,34)
• InChIKey: JEZZHMDRUDKNFI-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide (CID 5023562) is 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide is O=C(NCCCN1CCOCC1)c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2F)n1.

What is the InChIKey of 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?

The InChIKey is JEZZHMDRUDKNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2S2/c26-19-4-1-2-5-21(19)33-23(18-6-9-27-10-7-18)30-31-25(33)37-17-22-29-20(16-36-22)24(34)28-8-3-11-32-12-14-35-15-13-32/h1-2,4-7,9-10,16H,3,8,11-15,17H2,(H,28,34).

What are the key properties of 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?

2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 539.66 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5023562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).