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

C24H25FN6O3S2 — CID 3498869

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

2-[[4-(2-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 3498869) has the molecular formula C24H25FN6O3S2 and a molecular weight of 528.64 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)-5-(furan-2-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-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 3498869
• Molecular Formula: C24H25FN6O3S2
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.14
• IUPAC Name: 2-[[4-(2-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCCCN1CCOCC1)c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2F)n1
• InChI: InChI=1S/C24H25FN6O3S2/c25-17-5-1-2-6-19(17)31-22(20-7-3-12-34-20)28-29-24(31)36-16-21-27-18(15-35-21)23(32)26-8-4-9-30-10-13-33-14-11-30/h1-3,5-7,12,15H,4,8-11,13-14,16H2,(H,26,32)
• InChIKey: CZVPPGFZCZMHON-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 98.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	3.87
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-(furan-2-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-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide (CID 3498869) is 2-[[4-(2-fluorophenyl)-5-(furan-2-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-(furan-2-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-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide is O=C(NCCCN1CCOCC1)c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2F)n1.

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

The InChIKey is CZVPPGFZCZMHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3S2/c25-17-5-1-2-6-19(17)31-22(20-7-3-12-34-20)28-29-24(31)36-16-21-27-18(15-35-21)23(32)26-8-4-9-30-10-13-33-14-11-30/h1-3,5-7,12,15H,4,8-11,13-14,16H2,(H,26,32).

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

2-[[4-(2-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 528.64 g/mol, XLogP of 3.87, 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-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3498869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).