3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide

C19H17Cl3N4OS — CID 18879589

About 3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide

3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide (PubChem CID 18879589) has the molecular formula C19H17Cl3N4OS and a molecular weight of 455.80 g/mol. Its IUPAC name is 3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide
• PubChem CID: 18879589
• Molecular Formula: C19H17Cl3N4OS
• Molecular Weight: 455.80 g/mol
• Exact Mass: 454.02
• IUPAC Name: 3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide
• SMILES: Cc1ccc(-c2nnc(NC(NC(=O)c3cccc(C)c3)C(Cl)(Cl)Cl)s2)cc1
• InChI: InChI=1S/C19H17Cl3N4OS/c1-11-6-8-13(9-7-11)16-25-26-18(28-16)24-17(19(20,21)22)23-15(27)14-5-3-4-12(2)10-14/h3-10,17H,1-2H3,(H,23,27)(H,24,26)
• InChIKey: LFPOKGYWVRZCDI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.80
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide?

The IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide (CID 18879589) is 3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide.

What is the SMILES notation for 3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide?

The canonical SMILES for 3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide is Cc1ccc(-c2nnc(NC(NC(=O)c3cccc(C)c3)C(Cl)(Cl)Cl)s2)cc1.

What is the InChIKey of 3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide?

The InChIKey is LFPOKGYWVRZCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4OS/c1-11-6-8-13(9-7-11)16-25-26-18(28-16)24-17(19(20,21)22)23-15(27)14-5-3-4-12(2)10-14/h3-10,17H,1-2H3,(H,23,27)(H,24,26).

What are the key properties of 3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide?

3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide has a molecular weight of 455.80 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 18879589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).