[N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate

C22H23F3N6O4S — CID 154038699

About [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate

[N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate (PubChem CID 154038699) has the molecular formula C22H23F3N6O4S and a molecular weight of 524.53 g/mol. Its IUPAC name is [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate.

Molecular Properties

• Compound Name: [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate
• PubChem CID: 154038699
• Molecular Formula: C22H23F3N6O4S
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.15
• IUPAC Name: [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate
• SMILES: [H]/N=C(/NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)CN2CCOCC2)c1)S/C(=N/[H])c1ncccc1C
• InChI: InChI=1S/C22H23F3N6O4S/c1-13-3-2-6-28-18(13)19(26)36-21(27)30-20(33)14-4-5-16(35-22(23,24)25)15(11-14)29-17(32)12-31-7-9-34-10-8-31/h2-6,11,26H,7-10,12H2,1H3,(H,29,32)(H2,27,30,33)/b26-19+
• InChIKey: QXXUVFICJPWHIL-LGUFXXKBSA-N
• XLogP: 2.98
• TPSA: 140.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate?

The IUPAC name of [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate (CID 154038699) is [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate.

What is the SMILES notation for [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate?

The canonical SMILES for [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate is [H]/N=C(/NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)CN2CCOCC2)c1)S/C(=N/[H])c1ncccc1C.

What is the InChIKey of [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate?

The InChIKey is QXXUVFICJPWHIL-LGUFXXKBSA-N. The full InChI is InChI=1S/C22H23F3N6O4S/c1-13-3-2-6-28-18(13)19(26)36-21(27)30-20(33)14-4-5-16(35-22(23,24)25)15(11-14)29-17(32)12-31-7-9-34-10-8-31/h2-6,11,26H,7-10,12H2,1H3,(H,29,32)(H2,27,30,33)/b26-19+.

What are the key properties of [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate?

[N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate has a molecular weight of 524.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate is sourced from PubChem (CID 154038699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).