5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine

C20H21F3N4O2S — CID 58688810

About 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine

5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine (PubChem CID 58688810) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine
• PubChem CID: 58688810
• Molecular Formula: C20H21F3N4O2S
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.13
• IUPAC Name: 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine
• SMILES: [C-]#[N+]Cc1cnc(N(C)CCCOc2ccc3c(C(F)(F)F)noc3c2CCC)s1
• InChI: InChI=1S/C20H21F3N4O2S/c1-4-6-14-16(8-7-15-17(14)29-26-18(15)20(21,22)23)28-10-5-9-27(3)19-25-12-13(30-19)11-24-2/h7-8,12H,4-6,9-11H2,1,3H3
• InChIKey: IGADKHIMVKYEQH-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 55.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine?

The IUPAC name of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine (CID 58688810) is 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine.

What is the SMILES notation for 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine?

The canonical SMILES for 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine is [C-]#[N+]Cc1cnc(N(C)CCCOc2ccc3c(C(F)(F)F)noc3c2CCC)s1.

What is the InChIKey of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine?

The InChIKey is IGADKHIMVKYEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-4-6-14-16(8-7-15-17(14)29-26-18(15)20(21,22)23)28-10-5-9-27(3)19-25-12-13(30-19)11-24-2/h7-8,12H,4-6,9-11H2,1,3H3.

What are the key properties of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine?

5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine has a molecular weight of 438.48 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 58688810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).