2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]amino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide

C25H25FN6O3S — CID 2236150

About 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]amino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide

2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]amino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 2236150) has the molecular formula C25H25FN6O3S and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]amino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]amino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 2236150
• Molecular Formula: C25H25FN6O3S
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.17
• IUPAC Name: 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]amino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: C=CCn1c(NCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)nnc1-c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C25H25FN6O3S/c1-4-11-32-23(17-7-10-20(34-2)21(13-17)35-3)30-31-24(32)27-15-22(33)29-25-28-14-19(36-25)12-16-5-8-18(26)9-6-16/h4-10,13-14H,1,11-12,15H2,2-3H3,(H,27,31)(H,28,29,33)
• InChIKey: PHLGQXNGKAARIA-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]amino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]amino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 2236150) is 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]amino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]amino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]amino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is C=CCn1c(NCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)nnc1-c1ccc(OC)c(OC)c1.

What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]amino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is PHLGQXNGKAARIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3S/c1-4-11-32-23(17-7-10-20(34-2)21(13-17)35-3)30-31-24(32)27-15-22(33)29-25-28-14-19(36-25)12-16-5-8-18(26)9-6-16/h4-10,13-14H,1,11-12,15H2,2-3H3,(H,27,31)(H,28,29,33).

What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]amino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?

2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]amino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 508.58 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]amino]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 2236150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).