N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide

C23H19F3N6O2S2 — CID 4611385

About N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide

N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 4611385) has the molecular formula C23H19F3N6O2S2 and a molecular weight of 532.57 g/mol. Its IUPAC name is N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 4611385
• Molecular Formula: C23H19F3N6O2S2
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.10
• IUPAC Name: N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
• SMILES: Cc1cccc(-n2c(CNC(=O)c3ccccc3C(F)(F)F)nnc2SCC(=O)Nc2nccs2)c1
• InChI: InChI=1S/C23H19F3N6O2S2/c1-14-5-4-6-15(11-14)32-18(12-28-20(34)16-7-2-3-8-17(16)23(24,25)26)30-31-22(32)36-13-19(33)29-21-27-9-10-35-21/h2-11H,12-13H2,1H3,(H,28,34)(H,27,29,33)
• InChIKey: YWAVDTKFLZTHHG-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (CID 4611385) is N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is Cc1cccc(-n2c(CNC(=O)c3ccccc3C(F)(F)F)nnc2SCC(=O)Nc2nccs2)c1.

What is the InChIKey of N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?

The InChIKey is YWAVDTKFLZTHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2S2/c1-14-5-4-6-15(11-14)32-18(12-28-20(34)16-7-2-3-8-17(16)23(24,25)26)30-31-22(32)36-13-19(33)29-21-27-9-10-35-21/h2-11H,12-13H2,1H3,(H,28,34)(H,27,29,33).

What are the key properties of N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?

N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 532.57 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 4611385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).