4-fluoro-N-[2-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C26H25FN6O2S2 — CID 2980089

About 4-fluoro-N-[2-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-fluoro-N-[2-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 2980089) has the molecular formula C26H25FN6O2S2 and a molecular weight of 536.66 g/mol. Its IUPAC name is 4-fluoro-N-[2-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 2980089
• Molecular Formula: C26H25FN6O2S2
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.15
• IUPAC Name: 4-fluoro-N-[2-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C=CCn1c(CCNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1
• InChI: InChI=1S/C26H25FN6O2S2/c1-3-15-33-21(13-14-28-24(35)19-9-11-20(27)12-10-19)31-32-26(33)36-16-22(34)29-25-30-23(17(2)37-25)18-7-5-4-6-8-18/h3-12H,1,13-16H2,2H3,(H,28,35)(H,29,30,34)
• InChIKey: VXHBHMFGBXONDQ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 4-fluoro-N-[2-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 2980089) is 4-fluoro-N-[2-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[2-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 4-fluoro-N-[2-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(CCNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1.

What is the InChIKey of 4-fluoro-N-[2-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is VXHBHMFGBXONDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2S2/c1-3-15-33-21(13-14-28-24(35)19-9-11-20(27)12-10-19)31-32-26(33)36-16-22(34)29-25-30-23(17(2)37-25)18-7-5-4-6-8-18/h3-12H,1,13-16H2,2H3,(H,28,35)(H,29,30,34).

What are the key properties of 4-fluoro-N-[2-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

4-fluoro-N-[2-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 536.66 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 2980089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).