2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide

C24H24F3N5O2S — CID 68643808

About 2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide

2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide (PubChem CID 68643808) has the molecular formula C24H24F3N5O2S and a molecular weight of 503.55 g/mol. Its IUPAC name is 2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide
• PubChem CID: 68643808
• Molecular Formula: C24H24F3N5O2S
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.16
• IUPAC Name: 2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide
• SMILES: CC(C)C(=O)NCCN1N=C(c2ccc3c(c2)nc(-c2cccc(C(F)(F)F)c2)n3C)CSC1=O
• InChI: InChI=1S/C24H24F3N5O2S/c1-14(2)22(33)28-9-10-32-23(34)35-13-19(30-32)15-7-8-20-18(12-15)29-21(31(20)3)16-5-4-6-17(11-16)24(25,26)27/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,28,33)
• InChIKey: QHLSNTGDXLIYMJ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 79.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide?

The IUPAC name of 2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide (CID 68643808) is 2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide.

What is the SMILES notation for 2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide?

The canonical SMILES for 2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide is CC(C)C(=O)NCCN1N=C(c2ccc3c(c2)nc(-c2cccc(C(F)(F)F)c2)n3C)CSC1=O.

What is the InChIKey of 2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide?

The InChIKey is QHLSNTGDXLIYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2S/c1-14(2)22(33)28-9-10-32-23(34)35-13-19(30-32)15-7-8-20-18(12-15)29-21(31(20)3)16-5-4-6-17(11-16)24(25,26)27/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,28,33).

What are the key properties of 2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide?

2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide has a molecular weight of 503.55 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide is sourced from PubChem (CID 68643808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).